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 163.0
[M+Na]+ 287.08248 172.3
[M+NH4]+ 282.12708 169.8
[M+K]+ 303.05642 164.7
[M-H]- 263.08598 164.7
[M+Na-2H]- 285.06793 167.9
[M]+ 264.09271 165.0
[M]- 264.09381 165.0
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