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 181.7
[M+Na]+ 391.98275 197.5
[M-H]- 367.98625 186.1
[M+NH4]+ 387.02735 194.0
[M+K]+ 407.95669 183.4
[M+H-H2O]+ 351.99079 170.9
[M+HCOO]- 413.99173 191.2
[M+CH3COO]- 428.00738 189.5
[M+Na-2H]- 389.96820 180.6
[M]+ 368.99298 187.6
[M]- 368.99408 187.6
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.