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

5372
Patents

260.09094 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.09822 155.2
[M+Na]+ 283.08016 160.7
[M-H]- 259.08366 159.6
[M+NH4]+ 278.12476 169.3
[M+K]+ 299.05410 153.9
[M+H-H2O]+ 243.08820 150.6
[M+HCOO]- 305.08914 179.9
[M+CH3COO]- 319.10479 189.8
[M+Na-2H]- 281.06561 162.4
[M]+ 260.09039 153.5
[M]- 260.09149 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.