CID 15502853

852634-41-4

Structural Information

Molecular Formula
C27H35N2
SMILES
C1C2CC3CC1CC(C2)(C3)N4C=[N+](C5=CC=CC=C54)C67CC8CC(C6)CC(C8)C7
InChI
InChI=1S/C27H35N2/c1-2-4-25-24(3-1)28(26-11-18-5-19(12-26)7-20(6-18)13-26)17-29(25)27-14-21-8-22(15-27)10-23(9-21)16-27/h1-4,17-23H,5-16H2/q+1
InChIKey
GXJNIOOTRCOEHH-UHFFFAOYSA-N
Compound name
1,3-bis(1-adamantyl)benzimidazol-3-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

387.28003 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.28731 158.6
[M+Na]+ 410.26925 151.7
[M-H]- 386.27275 150.2
[M+NH4]+ 405.31385 176.8
[M+K]+ 426.24319 139.6
[M+H-H2O]+ 370.27729 139.8
[M+HCOO]- 432.27823 147.0
[M+CH3COO]- 446.29388 158.6
[M+Na-2H]- 408.25470 165.4
[M]+ 387.27948 153.2
[M]- 387.28058 153.2
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

patents stripe