CID 5327131
(5z)-5-(3-bromocyclohexa-2,5-dien-1-ylidene)-n-(pyridin-4-ylmethyl)-1,5-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
Structural Information
- Molecular Formula
- C17H14BrN6
- SMILES
- C1=CC(=CC(=C1)Br)C2=CC(=[N+]3C(=N2)N=CN3)NCC4=CC=NC=C4
- InChI
- InChI=1S/C17H13BrN6/c18-14-3-1-2-13(8-14)15-9-16(24-17(23-15)21-11-22-24)20-10-12-4-6-19-7-5-12/h1-9,11H,10H2,(H,20,21,22,23)/p+1
- InChIKey
- YWBFPKPWMSWWEA-UHFFFAOYSA-O
- Compound name
- 5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)-1H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium-7-amine
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 382.05361 | 178.7 |
[M+Na]+ | 404.03555 | 190.7 |
[M-H]- | 380.03905 | 185.3 |
[M+NH4]+ | 399.08015 | 189.2 |
[M+K]+ | 420.00949 | 170.9 |
[M+H-H2O]+ | 364.04359 | 177.0 |
[M+HCOO]- | 426.04453 | 195.6 |
[M+CH3COO]- | 440.06018 | 189.8 |
[M+Na-2H]- | 402.02100 | 190.0 |
[M]+ | 381.04578 | 196.1 |
[M]- | 381.04688 | 196.1 |