CID 2734919

1,3-bis(2,6-diisopropylphenyl)-4,5-dihydro-1h-imidazol-3-ium chloride

Structural Information

Molecular Formula
C27H39N2
SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)N2CC[N+](=C2)C3=C(C=CC=C3C(C)C)C(C)C
InChI
InChI=1S/C27H39N2/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8/h9-14,17-21H,15-16H2,1-8H3/q+1
InChIKey
SCEZRJLZOZKPBC-UHFFFAOYSA-N
Compound name
1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydroimidazol-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

489
Patents

391.3113 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.31858 203.9
[M+Na]+ 414.30052 208.1
[M-H]- 390.30402 210.9
[M+NH4]+ 409.34512 214.3
[M+K]+ 430.27446 197.2
[M+H-H2O]+ 374.30856 196.6
[M+HCOO]- 436.30950 217.5
[M+CH3COO]- 450.32515 224.2
[M+Na-2H]- 412.28597 198.1
[M]+ 391.31075 203.5
[M]- 391.31185 203.5
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