CID 132327596

2138308-03-7

Structural Information

Molecular Formula
C14H20N2O3S
SMILES
CN(C1CCS(=N)(=O)CC1)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C14H20N2O3S/c1-16(13-7-9-20(15,18)10-8-13)14(17)19-11-12-5-3-2-4-6-12/h2-6,13,15H,7-11H2,1H3
InChIKey
LHKXMEBITNYPAW-UHFFFAOYSA-N
Compound name
benzyl N-(1-imino-1-oxothian-4-yl)-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.11948 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.12676 165.6
[M+Na]+ 319.10870 169.7
[M-H]- 295.11220 172.6
[M+NH4]+ 314.15330 182.7
[M+K]+ 335.08264 167.5
[M+H-H2O]+ 279.11674 158.2
[M+HCOO]- 341.11768 183.0
[M+CH3COO]- 355.13333 204.1
[M+Na-2H]- 317.09415 168.1
[M]+ 296.11893 164.7
[M]- 296.12003 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

No patent data available for this compound.