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

2
Patents

168.0245 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.03178 136.1
[M+Na]+ 191.01372 143.8
[M-H]- 167.01722 138.8
[M+NH4]+ 186.05832 158.1
[M+K]+ 206.98766 141.3
[M+H-H2O]+ 151.02176 131.2
[M+HCOO]- 213.02270 153.7
[M+CH3COO]- 227.03835 172.9
[M+Na-2H]- 188.99917 136.2
[M]+ 168.02395 136.9
[M]- 168.02505 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