CID 9560096
478256-00-7
Structural Information
- Molecular Formula
- C16H13BrN4S
- SMILES
- CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=CC=C(C=C3)Br
- InChI
- InChI=1S/C16H13BrN4S/c1-11-3-2-4-13(9-11)15-19-20-16(22)21(15)18-10-12-5-7-14(17)8-6-12/h2-10H,1H3,(H,20,22)/b18-10+
- InChIKey
- XAPPHSXAHBGMSJ-VCHYOVAHSA-N
- Compound name
- 4-[(E)-(4-bromophenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 373.01171 | 167.5 |
[M+Na]+ | 394.99365 | 181.8 |
[M-H]- | 370.99715 | 177.2 |
[M+NH4]+ | 390.03825 | 182.6 |
[M+K]+ | 410.96759 | 166.5 |
[M+H-H2O]+ | 355.00169 | 165.6 |
[M+HCOO]- | 417.00263 | 184.2 |
[M+CH3COO]- | 431.01828 | 181.2 |
[M+Na-2H]- | 392.97910 | 171.0 |
[M]+ | 372.00388 | 187.7 |
[M]- | 372.00498 | 187.7 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.