CID 131270641

2243507-92-6

Structural Information

Molecular Formula
C10H13NO2S
SMILES
COC(=O)C1=CC2=C(S1)CCCNC2
InChI
InChI=1S/C10H13NO2S/c1-13-10(12)9-5-7-6-11-4-2-3-8(7)14-9/h5,11H,2-4,6H2,1H3
InChIKey
RRBDUBLXCULKRB-UHFFFAOYSA-N
Compound name
methyl 5,6,7,8-tetrahydro-4H-thieno[3,2-c]azepine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.0667 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.07398 143.4
[M+Na]+ 234.05592 151.1
[M+NH4]+ 229.10052 151.0
[M+K]+ 250.02986 147.4
[M-H]- 210.05942 143.7
[M+Na-2H]- 232.04137 146.3
[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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.