CID 1485238

3-(3-methyl-2-thienyl)acrylic acid

Structural Information

Molecular Formula
C8H8O2S
SMILES
CC1=C(SC=C1)/C=C/C(=O)O
InChI
InChI=1S/C8H8O2S/c1-6-4-5-11-7(6)2-3-8(9)10/h2-5H,1H3,(H,9,10)/b3-2+
InChIKey
AUFDGOVNVKDTEB-NSCUHMNNSA-N
Compound name
(E)-3-(3-methylthiophen-2-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

24
Patents

168.0245 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.03178 134.7
[M+Na]+ 191.01372 143.6
[M-H]- 167.01722 137.7
[M+NH4]+ 186.05832 157.1
[M+K]+ 206.98766 140.6
[M+H-H2O]+ 151.02176 130.1
[M+HCOO]- 213.02270 153.3
[M+CH3COO]- 227.03835 173.1
[M+Na-2H]- 188.99917 135.4
[M]+ 168.02395 136.5
[M]- 168.02505 136.5
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