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

7
Patents

241.97649 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.983766 136.2
[M+Na]+ 264.965708 145.0
[M-H]- 240.969214 143.9
[M+NH4]+ 260.010313 157.6
[M+K]+ 280.939648 137.9
[M+H-H2O]+ 224.973750 138.4
[M+HCOO]- 286.974691 150.0
[M+CH3COO]- 300.990341 150.3
[M+Na-2H]- 262.951156 142.3
[M]+ 241.97594142 149.8
[M]- 241.97703858 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