CID 3001532

135813-16-0

Structural Information

Molecular Formula
C15H18ClNO5S
SMILES
CC(C)OC(=S)NC1=CC(=C(C=C1)Cl)C(=O)OCCOC(=O)C
InChI
InChI=1S/C15H18ClNO5S/c1-9(2)22-15(23)17-11-4-5-13(16)12(8-11)14(19)21-7-6-20-10(3)18/h4-5,8-9H,6-7H2,1-3H3,(H,17,23)
InChIKey
DZNUZIZLRUTEBO-UHFFFAOYSA-N
Compound name
2-acetyloxyethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

359.05942 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.06670 178.6
[M+Na]+ 382.04864 184.2
[M-H]- 358.05214 182.1
[M+NH4]+ 377.09324 192.4
[M+K]+ 398.02258 181.1
[M+H-H2O]+ 342.05668 172.7
[M+HCOO]- 404.05762 190.1
[M+CH3COO]- 418.07327 212.5
[M+Na-2H]- 380.03409 175.6
[M]+ 359.05887 187.2
[M]- 359.05997 187.2
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.