CID 45089769

616238-78-9

Structural Information

Molecular Formula
C10H9NO2S
SMILES
COC(=O)C1=CC2=C(S1)C(=CC=C2)N
InChI
InChI=1S/C10H9NO2S/c1-13-10(12)8-5-6-3-2-4-7(11)9(6)14-8/h2-5H,11H2,1H3
InChIKey
OWASVDSNOKBQKG-UHFFFAOYSA-N
Compound name
methyl 7-amino-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

207.0354 Da
Monoisotopic Mass

2.4
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

No literature data available for this compound.

Patent stripe

patents stripe