CID 3751763

2-(5-benzoylthiophen-2-yl)acetic acid

Structural Information

Molecular Formula
C13H10O3S
SMILES
C1=CC=C(C=C1)C(=O)C2=CC=C(S2)CC(=O)O
InChI
InChI=1S/C13H10O3S/c14-12(15)8-10-6-7-11(17-10)13(16)9-4-2-1-3-5-9/h1-7H,8H2,(H,14,15)
InChIKey
SYHLHAMHNNESGP-UHFFFAOYSA-N
Compound name
2-(5-benzoylthiophen-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

7
Patents

246.03506 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.04234 154.5
[M+Na]+ 269.02428 162.1
[M-H]- 245.02778 160.5
[M+NH4]+ 264.06888 173.1
[M+K]+ 284.99822 158.4
[M+H-H2O]+ 229.03232 148.5
[M+HCOO]- 291.03326 172.4
[M+CH3COO]- 305.04891 187.4
[M+Na-2H]- 267.00973 154.2
[M]+ 246.03451 156.6
[M]- 246.03561 156.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe