CID 165950158

2694734-46-6

Structural Information

Molecular Formula
C9H5BrN4O4
SMILES
C1=CC(=C(C=C1C2=NNC(=N2)C(=O)O)[N+](=O)[O-])Br
InChI
InChI=1S/C9H5BrN4O4/c10-5-2-1-4(3-6(5)14(17)18)7-11-8(9(15)16)13-12-7/h1-3H,(H,15,16)(H,11,12,13)
InChIKey
DCSOSAJJMVXJKA-UHFFFAOYSA-N
Compound name
3-(4-bromo-3-nitrophenyl)-1H-1,2,4-triazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.94943 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.95671 154.4
[M+Na]+ 334.93865 165.3
[M-H]- 310.94215 158.6
[M+NH4]+ 329.98325 168.4
[M+K]+ 350.91259 149.8
[M+H-H2O]+ 294.94669 156.5
[M+HCOO]- 356.94763 172.7
[M+CH3COO]- 370.96328 188.8
[M+Na-2H]- 332.92410 161.6
[M]+ 311.94888 170.7
[M]- 311.94998 170.7
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.