CID 870743

4h,5h,6h,7h,8h-thieno[3,2-b]azepin-5-one

Structural Information

Molecular Formula
C8H9NOS
SMILES
C1CC2=C(C=CS2)NC(=O)C1
InChI
InChI=1S/C8H9NOS/c10-8-3-1-2-7-6(9-8)4-5-11-7/h4-5H,1-3H2,(H,9,10)
InChIKey
JCPGPXIPUOJEBQ-UHFFFAOYSA-N
Compound name
4,6,7,8-tetrahydrothieno[3,2-b]azepin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

56
Patents

167.04048 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.04776 132.8
[M+Na]+ 190.02970 139.0
[M-H]- 166.03320 135.9
[M+NH4]+ 185.07430 153.2
[M+K]+ 206.00364 139.5
[M+H-H2O]+ 150.03774 127.9
[M+HCOO]- 212.03868 147.4
[M+CH3COO]- 226.05433 145.0
[M+Na-2H]- 188.01515 135.2
[M]+ 167.03993 128.1
[M]- 167.04103 128.1
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