CID 688395

4-(boc-aminomethyl)phenyl isothiocyanate

Structural Information

Molecular Formula
C13H16N2O2S
SMILES
CC(C)(C)OC(=O)NCC1=CC=C(C=C1)N=C=S
InChI
InChI=1S/C13H16N2O2S/c1-13(2,3)17-12(16)14-8-10-4-6-11(7-5-10)15-9-18/h4-7H,8H2,1-3H3,(H,14,16)
InChIKey
FZQIQTXXAATZOS-UHFFFAOYSA-N
Compound name
tert-butyl N-[(4-isothiocyanatophenyl)methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

138
Patents

264.09326 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.10054 161.3
[M+Na]+ 287.08248 167.7
[M-H]- 263.08598 166.2
[M+NH4]+ 282.12708 178.7
[M+K]+ 303.05642 164.6
[M+H-H2O]+ 247.09052 154.3
[M+HCOO]- 309.09146 181.1
[M+CH3COO]- 323.10711 200.5
[M+Na-2H]- 285.06793 164.4
[M]+ 264.09271 164.7
[M]- 264.09381 164.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe