CID 688613
N-boc-4-isothiocyanatoaniline
Structural Information
- Molecular Formula
- C12H14N2O2S
- SMILES
- CC(C)(C)OC(=O)NC1=CC=C(C=C1)N=C=S
- InChI
- InChI=1S/C12H14N2O2S/c1-12(2,3)16-11(15)14-10-6-4-9(5-7-10)13-8-17/h4-7H,1-3H3,(H,14,15)
- InChIKey
- KMOFDGFIFPIQCT-UHFFFAOYSA-N
- Compound name
- tert-butyl N-(4-isothiocyanatophenyl)carbamate
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 251.08488 | 156.9 |
[M+Na]+ | 273.06682 | 163.7 |
[M-H]- | 249.07032 | 162.0 |
[M+NH4]+ | 268.11142 | 174.9 |
[M+K]+ | 289.04076 | 160.8 |
[M+H-H2O]+ | 233.07486 | 150.0 |
[M+HCOO]- | 295.07580 | 177.0 |
[M+CH3COO]- | 309.09145 | 197.5 |
[M+Na-2H]- | 271.05227 | 160.5 |
[M]+ | 250.07705 | 159.9 |
[M]- | 250.07815 | 159.9 |
Literature stripe
No literature data available for this compound.