CID 3001539

165549-82-6

Structural Information

Molecular Formula
C14H16ClNO3S
SMILES
CC(C)OC(=S)NC1=CC(=C(C=C1)Cl)C(=O)OC2CC2
InChI
InChI=1S/C14H16ClNO3S/c1-8(2)18-14(20)16-9-3-6-12(15)11(7-9)13(17)19-10-4-5-10/h3,6-8,10H,4-5H2,1-2H3,(H,16,20)
InChIKey
KUNDAGPTAQCCAH-UHFFFAOYSA-N
Compound name
cyclopropyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.05396 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.06124 159.9
[M+Na]+ 336.04318 167.7
[M-H]- 312.04668 167.2
[M+NH4]+ 331.08778 171.0
[M+K]+ 352.01712 162.7
[M+H-H2O]+ 296.05122 154.0
[M+HCOO]- 358.05216 172.9
[M+CH3COO]- 372.06781 206.7
[M+Na-2H]- 334.02863 159.3
[M]+ 313.05341 167.7
[M]- 313.05451 167.7
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.