CID 3001529

135813-19-3

Structural Information

Molecular Formula
C15H18ClNO3S
SMILES
CC(C)OC(=S)NC1=CC(=C(C=C1)Cl)C(=O)OCC2CC2
InChI
InChI=1S/C15H18ClNO3S/c1-9(2)20-15(21)17-11-5-6-13(16)12(7-11)14(18)19-8-10-3-4-10/h5-7,9-10H,3-4,8H2,1-2H3,(H,17,21)
InChIKey
UMHUCTYQASNIEW-UHFFFAOYSA-N
Compound name
cyclopropylmethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

327.06958 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.07686 164.0
[M+Na]+ 350.05880 171.3
[M-H]- 326.06230 171.1
[M+NH4]+ 345.10340 174.6
[M+K]+ 366.03274 166.2
[M+H-H2O]+ 310.06684 157.9
[M+HCOO]- 372.06778 176.7
[M+CH3COO]- 386.08343 209.5
[M+Na-2H]- 348.04425 163.0
[M]+ 327.06903 172.1
[M]- 327.07013 172.1
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.