CID 3001512

135812-33-8

Structural Information

Molecular Formula
C12H14ClNO3S
SMILES
CC(C)OC(=O)C1=C(C=CC(=C1)NC(=S)OC)Cl
InChI
InChI=1S/C12H14ClNO3S/c1-7(2)17-11(15)9-6-8(4-5-10(9)13)14-12(18)16-3/h4-7H,1-3H3,(H,14,18)
InChIKey
FFWNBRYEIPIGIJ-UHFFFAOYSA-N
Compound name
propan-2-yl 2-chloro-5-(methoxycarbothioylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

287.0383 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.04558 160.9
[M+Na]+ 310.02752 168.3
[M-H]- 286.03102 165.0
[M+NH4]+ 305.07212 178.0
[M+K]+ 326.00146 164.6
[M+H-H2O]+ 270.03556 155.7
[M+HCOO]- 332.03650 173.7
[M+CH3COO]- 346.05215 200.0
[M+Na-2H]- 308.01297 159.9
[M]+ 287.03775 166.9
[M]- 287.03885 166.9
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.