CID 3000971

178870-25-2

Structural Information

Molecular Formula
C15H14ClNO2S2
SMILES
CC(C)OC(=O)C1=C(C=CC(=C1)NC(=S)C2=CSC=C2)Cl
InChI
InChI=1S/C15H14ClNO2S2/c1-9(2)19-15(18)12-7-11(3-4-13(12)16)17-14(20)10-5-6-21-8-10/h3-9H,1-2H3,(H,17,20)
InChIKey
LRZOORWQKDPNGH-UHFFFAOYSA-N
Compound name
propan-2-yl 2-chloro-5-(thiophene-3-carbothioylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

339.01544 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.02272 175.9
[M+Na]+ 362.00466 183.5
[M-H]- 338.00816 182.9
[M+NH4]+ 357.04926 192.6
[M+K]+ 377.97860 177.2
[M+H-H2O]+ 322.01270 170.5
[M+HCOO]- 384.01364 184.1
[M+CH3COO]- 398.02929 207.3
[M+Na-2H]- 359.99011 172.2
[M]+ 339.01489 181.1
[M]- 339.01599 181.1
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.