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 167.0
[M+Na]+ 312.06649 172.8
[M-H]- 288.06999 172.4
[M+NH4]+ 307.11109 183.5
[M+K]+ 328.04043 168.5
[M+H-H2O]+ 272.07453 160.1
[M+HCOO]- 334.07547 185.2
[M+CH3COO]- 348.09112 197.6
[M+Na-2H]- 310.05194 166.4
[M]+ 289.07672 169.0
[M]- 289.07782 169.0
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.