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 144.6
[M+Na]+ 234.05592 149.5
[M-H]- 210.05942 147.4
[M+NH4]+ 229.10052 163.2
[M+K]+ 250.02986 150.7
[M+H-H2O]+ 194.06396 139.3
[M+HCOO]- 256.06490 157.8
[M+CH3COO]- 270.08055 155.7
[M+Na-2H]- 232.04137 145.1
[M]+ 211.06615 141.2
[M]- 211.06725 141.2
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.