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

12
Patents

244.951 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.95828 137.9
[M+Na]+ 267.94022 148.4
[M-H]- 243.94372 143.9
[M+NH4]+ 262.98482 159.2
[M+K]+ 283.91416 140.6
[M+H-H2O]+ 227.94826 139.1
[M+HCOO]- 289.94920 150.9
[M+CH3COO]- 303.96485 151.9
[M+Na-2H]- 265.92567 141.5
[M]+ 244.95045 151.4
[M]- 244.95155 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