PubChemLite - N-methyl-2-[[3-[(1e)-2-(2-pyridinyl)ethenyl]-1-(tetrahydro-2h-pyran-2-yl)-1h-indazol-6-yl]thio]benzamide (C27H26N4O2S)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3C4CCCCO4)/C=C/C5=CC=CC=N5

InChI

InChI=1S/C27H26N4O2S/c1-28-27(32)22-9-2-3-10-25(22)34-20-13-14-21-23(15-12-19-8-4-6-16-29-19)30-31(24(21)18-20)26-11-5-7-17-33-26/h2-4,6,8-10,12-16,18,26H,5,7,11,17H2,1H3,(H,28,32)/b15-12+

InChIKey

ICISLZFPVJBDJL-NTCAYCPXSA-N

Compound name

N-methyl-2-[1-(oxan-2-yl)-3-[(E)-2-pyridin-2-ylethenyl]indazol-6-yl]sulfanylbenzamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	471.18492	213.2
[M+Na]+	493.16686	219.6
[M-H]-	469.17036	222.9
[M+NH4]+	488.21146	218.2
[M+K]+	509.14080	212.1
[M+H-H2O]+	453.17490	201.6
[M+HCOO]-	515.17584	224.7
[M+CH3COO]-	529.19149	220.2
[M+Na-2H]-	491.15231	212.3
[M]+	470.17709	214.0
[M]-	470.17819	214.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.18492

213.2

[M+Na]+

493.16686

219.6

[M-H]-

469.17036

222.9

[M+NH4]+

488.21146

218.2

[M+K]+

509.14080

212.1

[M+H-H2O]+

453.17490

201.6

[M+HCOO]-

515.17584

224.7

[M+CH3COO]-

529.19149

220.2

[M+Na-2H]-

491.15231

212.3

[M]+

470.17709

214.0

[M]-

470.17819

214.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

N-methyl-2-[[3-[(1e)-2-(2-pyridinyl)ethenyl]-1-(tetrahydro-2h-pyran-2-yl)-1h-indazol-6-yl]thio]benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe