CID 262752

Nsc96690

Structural Information

Molecular Formula
C14H13NO2S
SMILES
C1=CC=C(C=C1)COC(=O)NC2=CC=CC=C2S
InChI
InChI=1S/C14H13NO2S/c16-14(15-12-8-4-5-9-13(12)18)17-10-11-6-2-1-3-7-11/h1-9,18H,10H2,(H,15,16)
InChIKey
PBEZCZOSFOVSQP-UHFFFAOYSA-N
Compound name
benzyl N-(2-sulfanylphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

259.0667 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.07398 156.8
[M+Na]+ 282.05592 163.8
[M-H]- 258.05942 163.6
[M+NH4]+ 277.10052 173.7
[M+K]+ 298.02986 159.7
[M+H-H2O]+ 242.06396 149.2
[M+HCOO]- 304.06490 176.7
[M+CH3COO]- 318.08055 194.5
[M+Na-2H]- 280.04137 160.6
[M]+ 259.06615 159.1
[M]- 259.06725 159.1
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

No patent data available for this compound.