CID 3002224

[2-chloro-5-(isopropoxycarbothioylamino)phenyl] 2-methylpropanoate

Structural Information

Molecular Formula
C14H18ClNO3S
SMILES
CC(C)C(=O)OC1=C(C=CC(=C1)NC(=S)OC(C)C)Cl
InChI
InChI=1S/C14H18ClNO3S/c1-8(2)13(17)19-12-7-10(5-6-11(12)15)16-14(20)18-9(3)4/h5-9H,1-4H3,(H,16,20)
InChIKey
FEHDXCMFKJDEPP-UHFFFAOYSA-N
Compound name
[2-chloro-5-(propan-2-yloxycarbothioylamino)phenyl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
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 169.4
[M+Na]+ 338.05880 175.5
[M-H]- 314.06230 173.1
[M+NH4]+ 333.10340 185.2
[M+K]+ 354.03274 172.0
[M+H-H2O]+ 298.06684 164.0
[M+HCOO]- 360.06778 180.5
[M+CH3COO]- 374.08343 206.8
[M+Na-2H]- 336.04425 166.4
[M]+ 315.06903 175.6
[M]- 315.07013 175.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.