CID 3001515

135813-30-8

Structural Information

Molecular Formula
C14H18ClNO3S
SMILES
CCCOC(=O)C1=C(C=CC(=C1)NC(=S)OC(C)C)Cl
InChI
InChI=1S/C14H18ClNO3S/c1-4-7-18-13(17)11-8-10(5-6-12(11)15)16-14(20)19-9(2)3/h5-6,8-9H,4,7H2,1-3H3,(H,16,20)
InChIKey
CIBGWQKPHDIUIP-UHFFFAOYSA-N
Compound name
propyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

315.06958 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.07686 170.0
[M+Na]+ 338.05880 176.4
[M-H]- 314.06230 173.6
[M+NH4]+ 333.10340 185.9
[M+K]+ 354.03274 172.3
[M+H-H2O]+ 298.06684 164.4
[M+HCOO]- 360.06778 182.1
[M+CH3COO]- 374.08343 205.9
[M+Na-2H]- 336.04425 168.0
[M]+ 315.06903 176.7
[M]- 315.07013 176.7
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

No patent data available for this compound.