PubChemLite - Chembl568212 (C24H25N5O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)N2C3=C(C=N2)C(CCC3)NC(=O)C4=CC5=NO[N+](=C5C=C4)[O-]

InChI

InChI=1S/C24H25N5O3/c1-24(2,3)16-8-10-17(11-9-16)28-21-6-4-5-19(18(21)14-25-28)26-23(30)15-7-12-22-20(13-15)27-32-29(22)31/h7-14,19H,4-6H2,1-3H3,(H,26,30)

InChIKey

NCGKZLDBMHCUQN-UHFFFAOYSA-N

Compound name

N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide

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]+	432.20302	204.7
[M+Na]+	454.18496	210.8
[M-H]-	430.18846	211.7
[M+NH4]+	449.22956	211.4
[M+K]+	470.15890	201.1
[M+H-H2O]+	414.19300	198.7
[M+HCOO]-	476.19394	217.9
[M+CH3COO]-	490.20959	220.8
[M+Na-2H]-	452.17041	208.9
[M]+	431.19519	203.8
[M]-	431.19629	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.20302

204.7

[M+Na]+

454.18496

210.8

[M-H]-

430.18846

211.7

[M+NH4]+

449.22956

211.4

[M+K]+

470.15890

201.1

[M+H-H2O]+

414.19300

198.7

[M+HCOO]-

476.19394

217.9

[M+CH3COO]-

490.20959

220.8

[M+Na-2H]-

452.17041

208.9

[M]+

431.19519

203.8

[M]-

431.19629

203.8

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

Chembl568212

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe