CID 12149
4-methylphenyl isothiocyanate
Structural Information
- Molecular Formula
- C8H7NS
- SMILES
- CC1=CC=C(C=C1)N=C=S
- InChI
- InChI=1S/C8H7NS/c1-7-2-4-8(5-3-7)9-6-10/h2-5H,1H3
- InChIKey
- ABQKHKWXTUVKGF-UHFFFAOYSA-N
- Compound name
- 1-isothiocyanato-4-methylbenzene
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 150.03720 | 129.4 |
[M+Na]+ | 172.01914 | 142.8 |
[M+NH4]+ | 167.06374 | 139.5 |
[M+K]+ | 187.99308 | 133.0 |
[M-H]- | 148.02264 | 133.5 |
[M+Na-2H]- | 170.00459 | 137.4 |
[M]+ | 149.02937 | 133.0 |
[M]- | 149.03047 | 133.0 |