CID 3001521

135813-24-0

Structural Information

Molecular Formula
C13H16ClNO3S
SMILES
CCOC(=O)C1=C(C=CC(=C1)NC(=S)OC(C)C)Cl
InChI
InChI=1S/C13H16ClNO3S/c1-4-17-12(16)10-7-9(5-6-11(10)14)15-13(19)18-8(2)3/h5-8H,4H2,1-3H3,(H,15,19)
InChIKey
QXPNUILJFARFOV-UHFFFAOYSA-N
Compound name
ethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

301.05396 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.06124 165.4
[M+Na]+ 324.04318 172.4
[M-H]- 300.04668 169.3
[M+NH4]+ 319.08778 182.0
[M+K]+ 340.01712 168.5
[M+H-H2O]+ 284.05122 160.0
[M+HCOO]- 346.05216 177.9
[M+CH3COO]- 360.06781 202.9
[M+Na-2H]- 322.02863 164.0
[M]+ 301.05341 171.8
[M]- 301.05451 171.8
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.