CID 45050975

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

Structural Information

Molecular Formula
C15H12ClN3O
SMILES
CC1=C(C(C(=C(N1)C)C#N)C2=C(C(=CC=C2)O)Cl)C#N
InChI
InChI=1S/C15H12ClN3O/c1-8-11(6-17)14(12(7-18)9(2)19-8)10-4-3-5-13(20)15(10)16/h3-5,14,19-20H,1-2H3
InChIKey
BMRTZFZYCJSJOD-UHFFFAOYSA-N
Compound name
4-(2-chloro-3-hydroxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.0669 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.07418 171.1
[M+Na]+ 308.05612 182.8
[M-H]- 284.05962 173.5
[M+NH4]+ 303.10072 180.7
[M+K]+ 324.03006 175.7
[M+H-H2O]+ 268.06416 156.2
[M+HCOO]- 330.06510 177.4
[M+CH3COO]- 344.08075 225.0
[M+Na-2H]- 306.04157 170.1
[M]+ 285.06635 163.0
[M]- 285.06745 163.0
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.