CID 40069

Carbamic acid, (4-(methylthio)phenyl)-, 3-pyridinylmethyl ester

Structural Information

Molecular Formula
C14H14N2O2S
SMILES
CSC1=CC=C(C=C1)NC(=O)OCC2=CN=CC=C2
InChI
InChI=1S/C14H14N2O2S/c1-19-13-6-4-12(5-7-13)16-14(17)18-10-11-3-2-8-15-9-11/h2-9H,10H2,1H3,(H,16,17)
InChIKey
KHTCKRBILMFWJI-UHFFFAOYSA-N
Compound name
pyridin-3-ylmethyl N-(4-methylsulfanylphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

274.0776 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.08488 160.6
[M+Na]+ 297.06682 167.6
[M-H]- 273.07032 166.0
[M+NH4]+ 292.11142 175.5
[M+K]+ 313.04076 163.3
[M+H-H2O]+ 257.07486 152.2
[M+HCOO]- 319.07580 179.3
[M+CH3COO]- 333.09145 197.1
[M+Na-2H]- 295.05227 164.5
[M]+ 274.07705 163.4
[M]- 274.07815 163.4
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