CID 43119021

4-(4-bromophenyl)oxane-4-carbonitrile

Structural Information

Molecular Formula
C12H12BrNO
SMILES
C1COCCC1(C#N)C2=CC=C(C=C2)Br
InChI
InChI=1S/C12H12BrNO/c13-11-3-1-10(2-4-11)12(9-14)5-7-15-8-6-12/h1-4H,5-8H2
InChIKey
JZDNPILAONHWIH-UHFFFAOYSA-N
Compound name
4-(4-bromophenyl)oxane-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

265.01022 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.01750 148.7
[M+Na]+ 287.99944 161.2
[M-H]- 264.00294 155.7
[M+NH4]+ 283.04404 167.3
[M+K]+ 303.97338 149.1
[M+H-H2O]+ 248.00748 142.2
[M+HCOO]- 310.00842 165.8
[M+CH3COO]- 324.02407 161.6
[M+Na-2H]- 285.98489 156.4
[M]+ 265.00967 158.3
[M]- 265.01077 158.3
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