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

11
Patents

207.0354 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.042676 141.4
[M+Na]+ 230.024618 152.1
[M-H]- 206.028124 146.8
[M+NH4]+ 225.069223 163.9
[M+K]+ 245.998558 148.8
[M+H-H2O]+ 190.032660 136.3
[M+HCOO]- 252.033601 162.6
[M+CH3COO]- 266.049251 185.1
[M+Na-2H]- 228.010066 144.8
[M]+ 207.03485142 145.7
[M]- 207.03594858 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