CID 5121612

1-chloro-3-methyl-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile

Structural Information

Molecular Formula
C18H18ClN3
SMILES
CCCCCC1=C(N2C3=CC=CC=C3N=C2C(=C1C)C#N)Cl
InChI
InChI=1S/C18H18ClN3/c1-3-4-5-8-13-12(2)14(11-20)18-21-15-9-6-7-10-16(15)22(18)17(13)19/h6-7,9-10H,3-5,8H2,1-2H3
InChIKey
IDCQVOJVJUWHGK-UHFFFAOYSA-N
Compound name
1-chloro-3-methyl-2-pentylpyrido[1,2-a]benzimidazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

311.11893 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.12621 175.2
[M+Na]+ 334.10815 189.6
[M-H]- 310.11165 176.9
[M+NH4]+ 329.15275 190.9
[M+K]+ 350.08209 179.3
[M+H-H2O]+ 294.11619 160.8
[M+HCOO]- 356.11713 187.9
[M+CH3COO]- 370.13278 185.3
[M+Na-2H]- 332.09360 177.8
[M]+ 311.11838 176.5
[M]- 311.11948 176.5
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

patents stripe