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]+ 290.084546 167.0
[M+Na]+ 312.066488 172.8
[M-H]- 288.069994 172.4
[M+NH4]+ 307.111093 183.5
[M+K]+ 328.040428 168.5
[M+H-H2O]+ 272.074530 160.1
[M+HCOO]- 334.075471 185.2
[M+CH3COO]- 348.091121 197.6
[M+Na-2H]- 310.051936 166.4
[M]+ 289.07672142 169.0
[M]- 289.07781858 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.