CID 24212806

4-(3-bromo-1-benzothien-2-yl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarbonitrile

Structural Information

Molecular Formula
C17H12BrN3S
SMILES
CC1=C(C(C(=C(N1)C)C#N)C2=C(C3=CC=CC=C3S2)Br)C#N
InChI
InChI=1S/C17H12BrN3S/c1-9-12(7-19)15(13(8-20)10(2)21-9)17-16(18)11-5-3-4-6-14(11)22-17/h3-6,15,21H,1-2H3
InChIKey
NSRFCIMZTGEURB-UHFFFAOYSA-N
Compound name
4-(3-bromo-1-benzothiophen-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

368.99353 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.00081 178.5
[M+Na]+ 391.98275 183.0
[M+NH4]+ 387.02735 178.3
[M+K]+ 407.95669 176.2
[M-H]- 367.98625 170.7
[M+Na-2H]- 389.96820 177.2
[M]+ 368.99298 175.6
[M]- 368.99408 175.6
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.