CID 16772417

926235-15-6

Structural Information

Molecular Formula
C13H9ClFNO3S
SMILES
CC1=C(SC(=C1)NC(=O)C2=C(C=C(C=C2)F)Cl)C(=O)O
InChI
InChI=1S/C13H9ClFNO3S/c1-6-4-10(20-11(6)13(18)19)16-12(17)8-3-2-7(15)5-9(8)14/h2-5H,1H3,(H,16,17)(H,18,19)
InChIKey
XDXNWGSHUJVNTH-UHFFFAOYSA-N
Compound name
5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.99756 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.00484 164.9
[M+Na]+ 335.98678 174.8
[M-H]- 311.99028 170.4
[M+NH4]+ 331.03138 182.2
[M+K]+ 351.96072 169.0
[M+H-H2O]+ 295.99482 159.2
[M+HCOO]- 357.99576 178.1
[M+CH3COO]- 372.01141 201.7
[M+Na-2H]- 333.97223 162.6
[M]+ 312.99701 168.6
[M]- 312.99811 168.6
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

No patent data available for this compound.