CID 2756552

108354-78-5

Structural Information

Molecular Formula
C10H13NO2S
SMILES
COC(=O)C1=C(SC2=C1CCCC2)N
InChI
InChI=1S/C10H13NO2S/c1-13-10(12)8-6-4-2-3-5-7(6)14-9(8)11/h2-5,11H2,1H3
InChIKey
DKYYKIHEIOOWRB-UHFFFAOYSA-N
Compound name
methyl 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

102
Patents

211.0667 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.07398 144.8
[M+Na]+ 234.05592 152.3
[M-H]- 210.05942 148.9
[M+NH4]+ 229.10052 166.7
[M+K]+ 250.02986 149.7
[M+H-H2O]+ 194.06396 139.8
[M+HCOO]- 256.06490 161.5
[M+CH3COO]- 270.08055 186.1
[M+Na-2H]- 232.04137 145.4
[M]+ 211.06615 144.8
[M]- 211.06725 144.8
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