CID 44817746

Chembl567997

Structural Information

Molecular Formula
C22H17N5O3
SMILES
CC1=CC(=CC(=C1)N2C3=CC=CC(=C3C=N2)NC(=O)C4=CC5=NO[N+](=C5C=C4)[O-])C
InChI
InChI=1S/C22H17N5O3/c1-13-8-14(2)10-16(9-13)26-20-5-3-4-18(17(20)12-23-26)24-22(28)15-6-7-21-19(11-15)25-30-27(21)29/h3-12H,1-2H3,(H,24,28)
InChIKey
SMUYSUMADVLPKN-UHFFFAOYSA-N
Compound name
N-[1-(3,5-dimethylphenyl)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

399.13315 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.14043 194.3
[M+Na]+ 422.12237 204.7
[M-H]- 398.12587 202.8
[M+NH4]+ 417.16697 202.6
[M+K]+ 438.09631 194.1
[M+H-H2O]+ 382.13041 188.0
[M+HCOO]- 444.13135 213.7
[M+CH3COO]- 458.14700 215.7
[M+Na-2H]- 420.10782 199.9
[M]+ 399.13260 197.8
[M]- 399.13370 197.8
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.