CID 31593

Benznidazole

Structural Information

Molecular Formula
C12H12N4O3
SMILES
C1=CC=C(C=C1)CNC(=O)CN2C=CN=C2[N+](=O)[O-]
InChI
InChI=1S/C12H12N4O3/c17-11(14-8-10-4-2-1-3-5-10)9-15-7-6-13-12(15)16(18)19/h1-7H,8-9H2,(H,14,17)
InChIKey
CULUWZNBISUWAS-UHFFFAOYSA-N
Compound name
N-benzyl-2-(2-nitroimidazol-1-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1620
References

5400
Patents

260.09094 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.098216 155.2
[M+Na]+ 283.080158 160.7
[M-H]- 259.083664 159.6
[M+NH4]+ 278.124763 169.3
[M+K]+ 299.054098 153.9
[M+H-H2O]+ 243.088200 150.6
[M+HCOO]- 305.089141 179.9
[M+CH3COO]- 319.104791 189.8
[M+Na-2H]- 281.065606 162.4
[M]+ 260.09039142 153.5
[M]- 260.09148858 153.5
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