CID 10654670

3-(thiophen-2-yl)but-2-enoic acid

Structural Information

Molecular Formula
C8H8O2S
SMILES
C/C(=C\C(=O)O)/C1=CC=CS1
InChI
InChI=1S/C8H8O2S/c1-6(5-8(9)10)7-3-2-4-11-7/h2-5H,1H3,(H,9,10)/b6-5+
InChIKey
IYBNJQNUHCXDFR-AATRIKPKSA-N
Compound name
(E)-3-thiophen-2-ylbut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

168.0245 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.031776 136.1
[M+Na]+ 191.013718 143.8
[M-H]- 167.017224 138.8
[M+NH4]+ 186.058323 158.1
[M+K]+ 206.987658 141.3
[M+H-H2O]+ 151.021760 131.2
[M+HCOO]- 213.022701 153.7
[M+CH3COO]- 227.038351 172.9
[M+Na-2H]- 188.999166 136.2
[M]+ 168.02395142 136.9
[M]- 168.02504858 136.9
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

patents stripe