CID 853941

(2e)-2-(4-bromophenyl)-3-(2-methoxyphenyl)prop-2-enenitrile

Structural Information

Molecular Formula
C16H12BrNO
SMILES
COC1=CC=CC=C1/C=C(/C#N)\C2=CC=C(C=C2)Br
InChI
InChI=1S/C16H12BrNO/c1-19-16-5-3-2-4-13(16)10-14(11-18)12-6-8-15(17)9-7-12/h2-10H,1H3/b14-10-
InChIKey
LRMRFFDJGHFZOL-UVTDQMKNSA-N
Compound name
(E)-2-(4-bromophenyl)-3-(2-methoxyphenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.01022 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.01750 165.4
[M+Na]+ 335.99944 178.3
[M-H]- 312.00294 171.8
[M+NH4]+ 331.04404 181.7
[M+K]+ 351.97338 164.4
[M+H-H2O]+ 296.00748 157.6
[M+HCOO]- 358.00842 184.6
[M+CH3COO]- 372.02407 211.7
[M+Na-2H]- 333.98489 169.8
[M]+ 313.00967 177.5
[M]- 313.01077 177.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.