CID 4073554

4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarbonitrile

Structural Information

Molecular Formula
C15H12BrN3
SMILES
CC1=C(C(C(=C(N1)C)C#N)C2=CC=C(C=C2)Br)C#N
InChI
InChI=1S/C15H12BrN3/c1-9-13(7-17)15(14(8-18)10(2)19-9)11-3-5-12(16)6-4-11/h3-6,15,19H,1-2H3
InChIKey
HBRVIPLOTXDCOP-UHFFFAOYSA-N
Compound name
4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.02145 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.02873 165.2
[M+Na]+ 336.01067 178.0
[M-H]- 312.01417 167.9
[M+NH4]+ 331.05527 176.0
[M+K]+ 351.98461 165.7
[M+H-H2O]+ 296.01871 153.5
[M+HCOO]- 358.01965 177.1
[M+CH3COO]- 372.03530 172.7
[M+Na-2H]- 333.99612 166.2
[M]+ 313.02090 168.0
[M]- 313.02200 168.0
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.