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

3
Patents

184.01941 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.02669 138.5
[M+Na]+ 207.00863 146.7
[M-H]- 183.01213 140.0
[M+NH4]+ 202.05323 159.4
[M+K]+ 222.98257 143.3
[M+H-H2O]+ 167.01667 133.9
[M+HCOO]- 229.01761 155.8
[M+CH3COO]- 243.03326 172.6
[M+Na-2H]- 204.99408 138.8
[M]+ 184.01886 139.9
[M]- 184.01996 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