CID 44817745

Chembl583015

Structural Information

Molecular Formula
C24H21N5O3
SMILES
CC(C)(C)C1=CC=C(C=C1)N2C3=CC=CC(=C3C=N2)NC(=O)C4=CC5=NO[N+](=C5C=C4)[O-]
InChI
InChI=1S/C24H21N5O3/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/h4-14H,1-3H3,(H,26,30)
InChIKey
NLCAUSUXWPTRCT-UHFFFAOYSA-N
Compound name
N-[1-(4-tert-butylphenyl)indazol-4-yl]-1-oxido-2,1,3-benzoxadiazol-1-ium-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

427.16443 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.17171 203.4
[M+Na]+ 450.15365 212.3
[M-H]- 426.15715 211.6
[M+NH4]+ 445.19825 210.4
[M+K]+ 466.12759 202.1
[M+H-H2O]+ 410.16169 197.3
[M+HCOO]- 472.16263 220.5
[M+CH3COO]- 486.17828 219.9
[M+Na-2H]- 448.13910 210.2
[M]+ 427.16388 206.5
[M]- 427.16498 206.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.