CID 4206676

94360-08-4

Structural Information

Molecular Formula
C18H13BrN2O
SMILES
C1=CC=C(C=C1)C(=O)CC(C2=CC(=CC=C2)Br)C(C#N)C#N
InChI
InChI=1S/C18H13BrN2O/c19-16-8-4-7-14(9-16)17(15(11-20)12-21)10-18(22)13-5-2-1-3-6-13/h1-9,15,17H,10H2
InChIKey
CTXXSALGPVWWTB-UHFFFAOYSA-N
Compound name
2-[1-(3-bromophenyl)-3-oxo-3-phenylpropyl]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.02112 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.02840 181.4
[M+Na]+ 375.01034 192.3
[M-H]- 351.01384 184.9
[M+NH4]+ 370.05494 191.5
[M+K]+ 390.98428 179.6
[M+H-H2O]+ 335.01838 169.2
[M+HCOO]- 397.01932 193.5
[M+CH3COO]- 411.03497 231.9
[M+Na-2H]- 372.99579 180.9
[M]+ 352.02057 184.7
[M]- 352.02167 184.7
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

No patent data available for this compound.