CID 165592068

2732246-51-2

Structural Information

Molecular Formula
C10H12BrNOS
SMILES
CC1(CC2=C(C=C(S2)Br)C(=O)NC1)C
InChI
InChI=1S/C10H12BrNOS/c1-10(2)4-7-6(3-8(11)14-7)9(13)12-5-10/h3H,4-5H2,1-2H3,(H,12,13)
InChIKey
BWESCBPLTXTHEU-UHFFFAOYSA-N
Compound name
2-bromo-7,7-dimethyl-6,8-dihydro-5H-thieno[3,2-c]azepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.9823 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.98958 143.9
[M+Na]+ 295.97152 155.0
[M-H]- 271.97502 150.0
[M+NH4]+ 291.01612 166.1
[M+K]+ 311.94546 146.5
[M+H-H2O]+ 255.97956 145.4
[M+HCOO]- 317.98050 156.2
[M+CH3COO]- 331.99615 157.7
[M+Na-2H]- 293.95697 147.4
[M]+ 272.98175 158.7
[M]- 272.98285 158.8
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.