CID 84780158

314725-16-1

Structural Information

Molecular Formula
C10H8O3S
SMILES
COC(=O)C1=CC(=C2C(=C1)C=CS2)O
InChI
InChI=1S/C10H8O3S/c1-13-10(12)7-4-6-2-3-14-9(6)8(11)5-7/h2-5,11H,1H3
InChIKey
BAUPXKYYZZTLHF-UHFFFAOYSA-N
Compound name
methyl 7-hydroxy-1-benzothiophene-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

208.01941 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.02669 140.8
[M+Na]+ 231.00863 151.8
[M-H]- 207.01213 145.5
[M+NH4]+ 226.05323 163.1
[M+K]+ 246.98257 148.7
[M+H-H2O]+ 191.01667 136.3
[M+HCOO]- 253.01761 160.4
[M+CH3COO]- 267.03326 180.4
[M+Na-2H]- 228.99408 144.3
[M]+ 208.01886 146.5
[M]- 208.01996 146.5
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