CID 3001541

166586-09-0

Structural Information

Molecular Formula
C13H16ClNO2S
SMILES
CC(C)OC(=S)NC1=CC(=C(C=C1)Cl)OCC=C
InChI
InChI=1S/C13H16ClNO2S/c1-4-7-16-12-8-10(5-6-11(12)14)15-13(18)17-9(2)3/h4-6,8-9H,1,7H2,2-3H3,(H,15,18)
InChIKey
FZAUATWXRQBBCQ-UHFFFAOYSA-N
Compound name
O-propan-2-yl N-(4-chloro-3-prop-2-enoxyphenyl)carbamothioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

285.05902 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.06630 162.6
[M+Na]+ 308.04824 169.9
[M-H]- 284.05174 166.3
[M+NH4]+ 303.09284 179.8
[M+K]+ 324.02218 164.9
[M+H-H2O]+ 268.05628 157.2
[M+HCOO]- 330.05722 175.7
[M+CH3COO]- 344.07287 200.6
[M+Na-2H]- 306.03369 161.9
[M]+ 285.05847 168.1
[M]- 285.05957 168.1
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

No patent data available for this compound.