CID 3001534

135839-77-9

Structural Information

Molecular Formula
C14H14ClNO3S
SMILES
CC(C)OC(=S)NC1=CC(=C(C=C1)Cl)C(=O)OCC#C
InChI
InChI=1S/C14H14ClNO3S/c1-4-7-18-13(17)11-8-10(5-6-12(11)15)16-14(20)19-9(2)3/h1,5-6,8-9H,7H2,2-3H3,(H,16,20)
InChIKey
KAVGIJXBJQWATR-UHFFFAOYSA-N
Compound name
prop-2-ynyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

311.0383 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.04558 172.8
[M+Na]+ 334.02752 182.2
[M-H]- 310.03102 175.6
[M+NH4]+ 329.07212 187.2
[M+K]+ 350.00146 177.2
[M+H-H2O]+ 294.03556 161.7
[M+HCOO]- 356.03650 180.3
[M+CH3COO]- 370.05215 209.9
[M+Na-2H]- 332.01297 170.2
[M]+ 311.03775 172.9
[M]- 311.03885 172.9
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.