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

5
Patents

255.99213 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.999406 141.5
[M+Na]+ 278.981348 151.3
[M-H]- 254.984854 150.3
[M+NH4]+ 274.025953 162.8
[M+K]+ 294.955288 139.6
[M+H-H2O]+ 238.989390 142.1
[M+HCOO]- 300.990331 155.8
[M+CH3COO]- 315.005981 155.9
[M+Na-2H]- 276.966796 146.3
[M]+ 255.99158142 157.1
[M]- 255.99267858 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