CID 3040798

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

Structural Information

Molecular Formula
C10H9NO2S
SMILES
COC(=N)C1=C(C2=CC=CC=C2S1)O
InChI
InChI=1S/C10H9NO2S/c1-13-10(11)9-8(12)6-4-2-3-5-7(6)14-9/h2-5,11-12H,1H3
InChIKey
LPMNHXGRHVZULO-UHFFFAOYSA-N
Compound name
methyl 3-hydroxy-1-benzothiophene-2-carboximidate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

207.0354 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.042676 141.0
[M+Na]+ 230.024618 151.2
[M-H]- 206.028124 145.5
[M+NH4]+ 225.069223 162.9
[M+K]+ 245.998558 147.4
[M+H-H2O]+ 190.032660 136.1
[M+HCOO]- 252.033601 161.2
[M+CH3COO]- 266.049251 183.2
[M+Na-2H]- 228.010066 145.0
[M]+ 207.03485142 144.4
[M]- 207.03594858 144.4
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