CID 54710750

5556-23-0

Structural Information

Molecular Formula
C12H10O3S
SMILES
COC(=O)C1=C(C=C(S1)C2=CC=CC=C2)O
InChI
InChI=1S/C12H10O3S/c1-15-12(14)11-9(13)7-10(16-11)8-5-3-2-4-6-8/h2-7,13H,1H3
InChIKey
NFOGATBBXLOEOE-UHFFFAOYSA-N
Compound name
methyl 3-hydroxy-5-phenylthiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

234.03506 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.042336 149.9
[M+Na]+ 257.024278 159.1
[M-H]- 233.027784 156.5
[M+NH4]+ 252.068883 169.7
[M+K]+ 272.998218 155.7
[M+H-H2O]+ 217.032320 144.3
[M+HCOO]- 279.033261 169.1
[M+CH3COO]- 293.048911 184.8
[M+Na-2H]- 255.009726 150.7
[M]+ 234.03451142 153.4
[M]- 234.03560858 153.4
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