CID 3010975

A-206123

Structural Information

Molecular Formula
C27H32N4
SMILES
CC(CCN(CCC(C)C1=CC=CC=C1)C2=CC3=C(C=C2)N=C(N3)N)C4=CC=CC=C4
InChI
InChI=1S/C27H32N4/c1-20(22-9-5-3-6-10-22)15-17-31(18-16-21(2)23-11-7-4-8-12-23)24-13-14-25-26(19-24)30-27(28)29-25/h3-14,19-21H,15-18H2,1-2H3,(H3,28,29,30)
InChIKey
KQGIXYFHDMXLQO-UHFFFAOYSA-N
Compound name
5-N,5-N-bis(3-phenylbutyl)-3H-benzimidazole-2,5-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.2627 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.26998 203.2
[M+Na]+ 435.25192 206.4
[M-H]- 411.25542 209.9
[M+NH4]+ 430.29652 211.9
[M+K]+ 451.22586 199.3
[M+H-H2O]+ 395.25996 191.6
[M+HCOO]- 457.26090 222.0
[M+CH3COO]- 471.27655 210.4
[M+Na-2H]- 433.23737 203.6
[M]+ 412.26215 202.6
[M]- 412.26325 202.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.