CID 3001531

135813-21-7

Structural Information

Molecular Formula
C18H18ClNO3S
SMILES
CC(C)OC(=S)NC1=CC(=C(C=C1)Cl)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C18H18ClNO3S/c1-12(2)23-18(24)20-14-8-9-16(19)15(10-14)17(21)22-11-13-6-4-3-5-7-13/h3-10,12H,11H2,1-2H3,(H,20,24)
InChIKey
UPVDLEYYRGSNGI-UHFFFAOYSA-N
Compound name
benzyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.06958 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.07686 182.3
[M+Na]+ 386.05880 188.5
[M-H]- 362.06230 188.9
[M+NH4]+ 381.10340 195.9
[M+K]+ 402.03274 183.2
[M+H-H2O]+ 346.06684 175.3
[M+HCOO]- 408.06778 194.8
[M+CH3COO]- 422.08343 213.5
[M+Na-2H]- 384.04425 181.2
[M]+ 363.06903 188.2
[M]- 363.07013 188.2
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.