CID 4522863

Benzamide, 4-nitro-n-1h-1,2,4-triazol-3-yl-

Structural Information

Molecular Formula
C9H7N5O3
SMILES
C1=CC(=CC=C1C(=O)NC2=NC=NN2)[N+](=O)[O-]
InChI
InChI=1S/C9H7N5O3/c15-8(12-9-10-5-11-13-9)6-1-3-7(4-2-6)14(16)17/h1-5H,(H2,10,11,12,13,15)
InChIKey
ZGALGAJAQYISLR-UHFFFAOYSA-N
Compound name
4-nitro-N-(1H-1,2,4-triazol-5-yl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

233.05489 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.06217 144.3
[M+Na]+ 256.04411 150.7
[M-H]- 232.04761 146.6
[M+NH4]+ 251.08871 157.4
[M+K]+ 272.01805 143.5
[M+H-H2O]+ 216.05215 139.7
[M+HCOO]- 278.05309 167.2
[M+CH3COO]- 292.06874 181.0
[M+Na-2H]- 254.02956 153.0
[M]+ 233.05434 140.1
[M]- 233.05544 140.1
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

patents stripe