CID 124427965

773129-18-3

Structural Information

Molecular Formula
C8H8O2S2
SMILES
CSC1=CC=C(S1)/C=C/C(=O)O
InChI
InChI=1S/C8H8O2S2/c1-11-8-5-3-6(12-8)2-4-7(9)10/h2-5H,1H3,(H,9,10)/b4-2+
InChIKey
UBYDPHUHZSKWNO-DUXPYHPUSA-N
Compound name
(E)-3-(5-methylsulfanylthiophen-2-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.99657 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.00385 141.3
[M+Na]+ 222.98579 150.2
[M-H]- 198.98929 144.0
[M+NH4]+ 218.03039 162.5
[M+K]+ 238.95973 145.8
[M+H-H2O]+ 182.99383 136.6
[M+HCOO]- 244.99477 154.1
[M+CH3COO]- 259.01042 178.1
[M+Na-2H]- 220.97124 139.8
[M]+ 199.99602 144.0
[M]- 199.99712 144.0
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

No patent data available for this compound.