PubChemLite - 885126-35-2 (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	211.4
[M+Na]+	493.16686	227.0
[M+NH4]+	488.21146	218.4
[M+K]+	509.14080	217.6
[M-H]-	469.17036	220.4
[M+Na-2H]-	491.15231	220.7
[M]+	470.17709	216.7
[M]-	470.17819	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.18492

211.4

[M+Na]+

493.16686

227.0

[M+NH4]+

488.21146

218.4

[M+K]+

509.14080

217.6

[M-H]-

469.17036

220.4

[M+Na-2H]-

491.15231

220.7

[M]+

470.17709

216.7

[M]-

470.17819

216.7

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

885126-35-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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