CID 24212564

853312-67-1

Structural Information

Molecular Formula
C19H14BrN3O
SMILES
CC1=C(C(C(=C(N1)C)C#N)C2=CC=C(O2)C3=CC=CC=C3Br)C#N
InChI
InChI=1S/C19H14BrN3O/c1-11-14(9-21)19(15(10-22)12(2)23-11)18-8-7-17(24-18)13-5-3-4-6-16(13)20/h3-8,19,23H,1-2H3
InChIKey
XCELBJAVKUDTJC-UHFFFAOYSA-N
Compound name
4-[5-(2-bromophenyl)furan-2-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.032 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.03928 181.8
[M+Na]+ 402.02122 195.3
[M-H]- 378.02472 185.8
[M+NH4]+ 397.06582 191.0
[M+K]+ 417.99516 182.2
[M+H-H2O]+ 362.02926 169.1
[M+HCOO]- 424.03020 193.5
[M+CH3COO]- 438.04585 188.7
[M+Na-2H]- 400.00667 180.6
[M]+ 379.03145 185.6
[M]- 379.03255 185.6
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.