CID 28063502

915923-92-1

Structural Information

Molecular Formula
C8H8O3S
SMILES
C1=C(SC=C1CO)/C=C/C(=O)O
InChI
InChI=1S/C8H8O3S/c9-4-6-3-7(12-5-6)1-2-8(10)11/h1-3,5,9H,4H2,(H,10,11)/b2-1+
InChIKey
STCGIEGJYVFIQZ-OWOJBTEDSA-N
Compound name
(E)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

184.01941 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.026686 138.5
[M+Na]+ 207.008628 146.7
[M-H]- 183.012134 140.0
[M+NH4]+ 202.053233 159.4
[M+K]+ 222.982568 143.3
[M+H-H2O]+ 167.016670 133.9
[M+HCOO]- 229.017611 155.8
[M+CH3COO]- 243.033261 172.6
[M+Na-2H]- 204.994076 138.8
[M]+ 184.01886142 139.9
[M]- 184.01995858 139.9
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