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

13
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.