CID 83679213

92336-11-3

Structural Information

Molecular Formula
C8H8BrNOS
SMILES
C1CC2=C(C=C(S2)Br)C(=O)NC1
InChI
InChI=1S/C8H8BrNOS/c9-7-4-5-6(12-7)2-1-3-10-8(5)11/h4H,1-3H2,(H,10,11)
InChIKey
AHGGZYAEMZORKU-UHFFFAOYSA-N
Compound name
2-bromo-5,6,7,8-tetrahydrothieno[3,2-c]azepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

244.951 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.958276 137.9
[M+Na]+ 267.940218 148.4
[M-H]- 243.943724 143.9
[M+NH4]+ 262.984823 159.2
[M+K]+ 283.914158 140.6
[M+H-H2O]+ 227.948260 139.1
[M+HCOO]- 289.949201 150.9
[M+CH3COO]- 303.964851 151.9
[M+Na-2H]- 265.925666 141.5
[M]+ 244.95045142 151.4
[M]- 244.95154858 151.4
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

patents stripe