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
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 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.