CID 20117046

3-[4-(thiophen-2-yl)butanamido]benzoic acid

Structural Information

Molecular Formula
C15H15NO3S
SMILES
C1=CC(=CC(=C1)NC(=O)CCCC2=CC=CS2)C(=O)O
InChI
InChI=1S/C15H15NO3S/c17-14(8-2-6-13-7-3-9-20-13)16-12-5-1-4-11(10-12)15(18)19/h1,3-5,7,9-10H,2,6,8H2,(H,16,17)(H,18,19)
InChIKey
KJTXIVJGBGGHLN-UHFFFAOYSA-N
Compound name
3-(4-thiophen-2-ylbutanoylamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.07727 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.08455 166.6
[M+Na]+ 312.06649 176.1
[M+NH4]+ 307.11109 173.6
[M+K]+ 328.04043 170.3
[M-H]- 288.06999 169.1
[M+Na-2H]- 310.05194 172.0
[M]+ 289.07672 168.8
[M]- 289.07782 168.8
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.