CID 105512141

4-(4-bromophenyl)tetrahydro-2h-thiopyran

Structural Information

Molecular Formula
C11H13BrS
SMILES
C1CSCCC1C2=CC=C(C=C2)Br
InChI
InChI=1S/C11H13BrS/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10/h1-4,10H,5-8H2
InChIKey
NIFJJBCEXHWUOL-UHFFFAOYSA-N
Compound name
4-(4-bromophenyl)thiane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

255.99213 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.99941 141.5
[M+Na]+ 278.98135 151.3
[M-H]- 254.98485 150.3
[M+NH4]+ 274.02595 162.8
[M+K]+ 294.95529 139.6
[M+H-H2O]+ 238.98939 142.1
[M+HCOO]- 300.99033 155.8
[M+CH3COO]- 315.00598 155.9
[M+Na-2H]- 276.96680 146.3
[M]+ 255.99158 157.1
[M]- 255.99268 157.1
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