CID 3737044

1-anilino-3-methyl-2-octylpyrido[1,2-a]benzimidazole-4-carbonitrile

Structural Information

Molecular Formula
C27H30N4
SMILES
CCCCCCCCC1=C(N2C3=CC=CC=C3N=C2C(=C1C)C#N)NC4=CC=CC=C4
InChI
InChI=1S/C27H30N4/c1-3-4-5-6-7-11-16-22-20(2)23(19-28)27-30-24-17-12-13-18-25(24)31(27)26(22)29-21-14-9-8-10-15-21/h8-10,12-15,17-18,29H,3-7,11,16H2,1-2H3
InChIKey
PVTNRZOSPFZLQQ-UHFFFAOYSA-N
Compound name
1-anilino-3-methyl-2-octylpyrido[1,2-a]benzimidazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.24704 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.254316 206.9
[M+Na]+ 433.236258 217.1
[M-H]- 409.239764 209.8
[M+NH4]+ 428.280863 216.9
[M+K]+ 449.210198 205.2
[M+H-H2O]+ 393.244300 189.4
[M+HCOO]- 455.245241 222.6
[M+CH3COO]- 469.260891 213.7
[M+Na-2H]- 431.221706 207.7
[M]+ 410.24649142 205.7
[M]- 410.24758858 205.7
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.