CID 3001506

165549-72-4

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
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

patents stripe