CID 3001025

Uc33

Structural Information

Molecular Formula
C13H16ClNO3S
SMILES
CC(C)OC(=S)NC1=CC(=C(C=C1)Cl)OCC(=O)C
InChI
InChI=1S/C13H16ClNO3S/c1-8(2)18-13(19)15-10-4-5-11(14)12(6-10)17-7-9(3)16/h4-6,8H,7H2,1-3H3,(H,15,19)
InChIKey
IWCUXTPHFLVGKW-UHFFFAOYSA-N
Compound name
O-propan-2-yl N-[4-chloro-3-(2-oxopropoxy)phenyl]carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

30
Patents

301.05396 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.06124 165.2
[M+Na]+ 324.04318 172.0
[M-H]- 300.04668 169.0
[M+NH4]+ 319.08778 181.6
[M+K]+ 340.01712 168.1
[M+H-H2O]+ 284.05122 159.8
[M+HCOO]- 346.05216 177.6
[M+CH3COO]- 360.06781 203.6
[M+Na-2H]- 322.02863 163.8
[M]+ 301.05341 171.7
[M]- 301.05451 171.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe