CID 100877
3,3-dimethyl-1-(1h-1,2,4-triazol-1-yl)butan-2-one
Structural Information
- Molecular Formula
- C8H13N3O
- SMILES
- CC(C)(C)C(=O)CN1C=NC=N1
- InChI
- InChI=1S/C8H13N3O/c1-8(2,3)7(12)4-11-6-9-5-10-11/h5-6H,4H2,1-3H3
- InChIKey
- FMWWRALTYIWZEB-UHFFFAOYSA-N
- Compound name
- 3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 168.11315 | 137.7 |
[M+Na]+ | 190.09509 | 146.0 |
[M-H]- | 166.09859 | 137.5 |
[M+NH4]+ | 185.13969 | 156.1 |
[M+K]+ | 206.06903 | 145.2 |
[M+H-H2O]+ | 150.10313 | 130.4 |
[M+HCOO]- | 212.10407 | 157.2 |
[M+CH3COO]- | 226.11972 | 178.3 |
[M+Na-2H]- | 188.08054 | 143.4 |
[M]+ | 167.10532 | 139.0 |
[M]- | 167.10642 | 139.0 |