CID 3040800

Benzo(b)thiophene-2-carboximidic acid, 3-hydroxy-, 2-methoxyethyl ester

Structural Information

Molecular Formula
C12H13NO3S
SMILES
COCCOC(=N)C1=C(C2=CC=CC=C2S1)O
InChI
InChI=1S/C12H13NO3S/c1-15-6-7-16-12(13)11-10(14)8-4-2-3-5-9(8)17-11/h2-5,13-14H,6-7H2,1H3
InChIKey
AZILLMVNWHRULV-UHFFFAOYSA-N
Compound name
2-methoxyethyl 3-hydroxy-1-benzothiophene-2-carboximidate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.06161 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.068886 153.2
[M+Na]+ 274.050828 162.3
[M-H]- 250.054334 157.3
[M+NH4]+ 269.095433 173.3
[M+K]+ 290.024768 158.6
[M+H-H2O]+ 234.058870 147.8
[M+HCOO]- 296.059811 173.0
[M+CH3COO]- 310.075461 191.3
[M+Na-2H]- 272.036276 156.4
[M]+ 251.06106142 158.8
[M]- 251.06215858 158.8
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.