CID 735981

3-(2-thienyl)acrylic acid

Structural Information

Molecular Formula
C7H6O2S
SMILES
C1=CSC(=C1)/C=C/C(=O)O
InChI
InChI=1S/C7H6O2S/c8-7(9)4-3-6-2-1-5-10-6/h1-5H,(H,8,9)/b4-3+
InChIKey
KKMZQOIASVGJQE-ONEGZZNKSA-N
Compound name
(E)-3-thiophen-2-ylprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

664
Patents

154.00885 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.016126 131.1
[M+Na]+ 176.998068 139.6
[M-H]- 153.001574 133.9
[M+NH4]+ 172.042673 153.8
[M+K]+ 192.972008 136.9
[M+H-H2O]+ 137.006110 126.4
[M+HCOO]- 199.007051 150.1
[M+CH3COO]- 213.022701 169.0
[M+Na-2H]- 174.983516 132.9
[M]+ 154.00830142 132.2
[M]- 154.00939858 132.2
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