CID 19935454

7-bromo-2,3,4,5-tetrahydro-1-benzothiepine

Structural Information

Molecular Formula
C10H11BrS
SMILES
C1CCSC2=C(C1)C=C(C=C2)Br
InChI
InChI=1S/C10H11BrS/c11-9-4-5-10-8(7-9)3-1-2-6-12-10/h4-5,7H,1-3,6H2
InChIKey
UHQXLDKPWMNLOF-UHFFFAOYSA-N
Compound name
7-bromo-2,3,4,5-tetrahydro-1-benzothiepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

241.97649 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.98377 136.2
[M+Na]+ 264.96571 145.0
[M-H]- 240.96921 143.9
[M+NH4]+ 260.01031 157.6
[M+K]+ 280.93965 137.9
[M+H-H2O]+ 224.97375 138.4
[M+HCOO]- 286.97469 150.0
[M+CH3COO]- 300.99034 150.3
[M+Na-2H]- 262.95116 142.3
[M]+ 241.97594 149.8
[M]- 241.97704 149.8
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

patents stripe