CID 50988559

Methyl 3-(aminomethyl)-1-benzothiophene-2-carboxylate hydrochloride

Structural Information

Molecular Formula
C11H11NO2S
SMILES
COC(=O)C1=C(C2=CC=CC=C2S1)CN
InChI
InChI=1S/C11H11NO2S/c1-14-11(13)10-8(6-12)7-4-2-3-5-9(7)15-10/h2-5H,6,12H2,1H3
InChIKey
OGCGSQALZHWLMW-UHFFFAOYSA-N
Compound name
methyl 3-(aminomethyl)-1-benzothiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.05106 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.05834 146.0
[M+Na]+ 244.04028 156.2
[M-H]- 220.04378 151.2
[M+NH4]+ 239.08488 167.9
[M+K]+ 260.01422 152.7
[M+H-H2O]+ 204.04832 140.7
[M+HCOO]- 266.04926 166.8
[M+CH3COO]- 280.06491 188.1
[M+Na-2H]- 242.02573 148.9
[M]+ 221.05051 150.7
[M]- 221.05161 150.7
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

No patent data available for this compound.