CID 874720

Methyl 3-aminobenzo[b]thiophene-2-carboxylate

Structural Information

Molecular Formula
C10H9NO2S
SMILES
COC(=O)C1=C(C2=CC=CC=C2S1)N
InChI
InChI=1S/C10H9NO2S/c1-13-10(12)9-8(11)6-4-2-3-5-7(6)14-9/h2-5H,11H2,1H3
InChIKey
VLHHEYMZLXKSQO-UHFFFAOYSA-N
Compound name
methyl 3-amino-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

270
Patents

207.0354 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.04268 141.4
[M+Na]+ 230.02462 152.1
[M-H]- 206.02812 146.8
[M+NH4]+ 225.06922 163.9
[M+K]+ 245.99856 148.8
[M+H-H2O]+ 190.03266 136.3
[M+HCOO]- 252.03360 162.6
[M+CH3COO]- 266.04925 185.1
[M+Na-2H]- 228.01007 144.8
[M]+ 207.03485 145.7
[M]- 207.03595 145.7
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