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

1
Patents

233.05489 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.062166 144.3
[M+Na]+ 256.044108 150.7
[M-H]- 232.047614 146.6
[M+NH4]+ 251.088713 157.4
[M+K]+ 272.018048 143.5
[M+H-H2O]+ 216.052150 139.7
[M+HCOO]- 278.053091 167.2
[M+CH3COO]- 292.068741 181.0
[M+Na-2H]- 254.029556 153.0
[M]+ 233.05434142 140.1
[M]- 233.05543858 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