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]+ 297.126756 165.6
[M+Na]+ 319.108698 169.7
[M-H]- 295.112204 172.6
[M+NH4]+ 314.153303 182.7
[M+K]+ 335.082638 167.5
[M+H-H2O]+ 279.116740 158.2
[M+HCOO]- 341.117681 183.0
[M+CH3COO]- 355.133331 204.1
[M+Na-2H]- 317.094146 168.1
[M]+ 296.11893142 164.7
[M]- 296.12002858 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.