CID 3001544

165549-84-8

Structural Information

Molecular Formula
C14H16ClNO3S
SMILES
CC(C)OC(=S)NC1=CC(=C(C=C1)Cl)C(=O)OCC=C
InChI
InChI=1S/C14H16ClNO3S/c1-4-7-18-13(17)11-8-10(5-6-12(11)15)16-14(20)19-9(2)3/h4-6,8-9H,1,7H2,2-3H3,(H,16,20)
InChIKey
PZGIGMIGDQNHOR-UHFFFAOYSA-N
Compound name
prop-2-enyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.05396 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.06124 169.0
[M+Na]+ 336.04318 175.8
[M-H]- 312.04668 172.7
[M+NH4]+ 331.08778 184.9
[M+K]+ 352.01712 171.0
[M+H-H2O]+ 296.05122 163.5
[M+HCOO]- 358.05216 181.3
[M+CH3COO]- 372.06781 205.1
[M+Na-2H]- 334.02863 167.0
[M]+ 313.05341 175.0
[M]- 313.05451 175.0
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.