CID 25096749

1h-benzimidazole-6-carboxylic acid, 2-[4-(4-nitrophenyl)-2-thiazolyl]hydrazide, hydrobromide (1:1)

Structural Information

Molecular Formula
C17H12N6O3S
SMILES
C1=CC(=CC=C1C2=CSC(=N2)NNC(=O)C3=CC4=C(C=C3)N=CN4)[N+](=O)[O-]
InChI
InChI=1S/C17H12N6O3S/c24-16(11-3-6-13-14(7-11)19-9-18-13)21-22-17-20-15(8-27-17)10-1-4-12(5-2-10)23(25)26/h1-9H,(H,18,19)(H,20,22)(H,21,24)
InChIKey
VSMJKPUKWNIUBK-UHFFFAOYSA-N
Compound name
N'-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3H-benzimidazole-5-carbohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

8
Patents

380.06915 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.07643 177.0
[M+Na]+ 403.05837 183.6
[M-H]- 379.06187 184.6
[M+NH4]+ 398.10297 187.2
[M+K]+ 419.03231 173.6
[M+H-H2O]+ 363.06641 172.5
[M+HCOO]- 425.06735 196.6
[M+CH3COO]- 439.08300 209.7
[M+Na-2H]- 401.04382 183.7
[M]+ 380.06860 176.5
[M]- 380.06970 176.5
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

patents stripe