CID 777048

108204-33-7

Structural Information

Molecular Formula
C12H8ClNO3S
SMILES
C1=CSC(=C1)C(=O)NC2=C(C=CC(=C2)Cl)C(=O)O
InChI
InChI=1S/C12H8ClNO3S/c13-7-3-4-8(12(16)17)9(6-7)14-11(15)10-2-1-5-18-10/h1-6H,(H,14,15)(H,16,17)
InChIKey
ZMIWMDASNXKBEN-UHFFFAOYSA-N
Compound name
4-chloro-2-(thiophene-2-carbonylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

280.99133 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.99861 159.6
[M+Na]+ 303.98055 168.3
[M-H]- 279.98405 166.0
[M+NH4]+ 299.02515 177.7
[M+K]+ 319.95449 163.0
[M+H-H2O]+ 263.98859 154.5
[M+HCOO]- 325.98953 174.3
[M+CH3COO]- 340.00518 193.6
[M+Na-2H]- 301.96600 159.5
[M]+ 280.99078 163.1
[M]- 280.99188 163.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe