CID 3000945

178870-21-8

Structural Information

Molecular Formula
C15H14ClNO3S
SMILES
CC(C)OC(=O)C1=C(C=CC(=C1)NC(=S)C2=CC=CO2)Cl
InChI
InChI=1S/C15H14ClNO3S/c1-9(2)20-15(18)11-8-10(5-6-12(11)16)17-14(21)13-4-3-7-19-13/h3-9H,1-2H3,(H,17,21)
InChIKey
ZHPYJGHLFBPPEK-UHFFFAOYSA-N
Compound name
propan-2-yl 2-chloro-5-(furan-2-carbothioylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

323.0383 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.04558 174.6
[M+Na]+ 346.02752 182.3
[M-H]- 322.03102 182.7
[M+NH4]+ 341.07212 190.5
[M+K]+ 362.00146 178.7
[M+H-H2O]+ 306.03556 168.9
[M+HCOO]- 368.03650 188.0
[M+CH3COO]- 382.05215 205.3
[M+Na-2H]- 344.01297 173.0
[M]+ 323.03775 180.9
[M]- 323.03885 180.9
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.