CID 6439701
Butenyl isothiocyanate
Structural Information
- Molecular Formula
- C5H7NS
- SMILES
- CC/C=C/N=C=S
- InChI
- InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h3-4H,2H2,1H3/b4-3+
- InChIKey
- XDDPFUCCKIMFOG-ONEGZZNKSA-N
- Compound name
- (E)-1-isothiocyanatobut-1-ene
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 114.03720 | 120.0 |
[M+Na]+ | 136.01914 | 128.3 |
[M-H]- | 112.02264 | 122.2 |
[M+NH4]+ | 131.06374 | 143.8 |
[M+K]+ | 151.99308 | 126.4 |
[M+H-H2O]+ | 96.027180 | 115.1 |
[M+HCOO]- | 158.02812 | 141.6 |
[M+CH3COO]- | 172.04377 | 171.5 |
[M+Na-2H]- | 134.00459 | 124.7 |
[M]+ | 113.02937 | 121.7 |
[M]- | 113.03047 | 121.7 |