CID 15984495

1,3-bis(2,6-diisopropylphenyl)imidazolium-2-carboxylate

Structural Information

Molecular Formula
C28H37N2O2
SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)N2C=C[N+](=C2C(=O)O)C3=C(C=CC=C3C(C)C)C(C)C
InChI
InChI=1S/C28H36N2O2/c1-17(2)21-11-9-12-22(18(3)4)25(21)29-15-16-30(27(29)28(31)32)26-23(19(5)6)13-10-14-24(26)20(7)8/h9-20H,1-8H3/p+1
InChIKey
YJFHWSQOLOIECF-UHFFFAOYSA-O
Compound name
1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

24
Patents

433.2855 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.29278 211.3
[M+Na]+ 456.27472 216.0
[M-H]- 432.27822 217.8
[M+NH4]+ 451.31932 219.2
[M+K]+ 472.24866 205.6
[M+H-H2O]+ 416.28276 204.6
[M+HCOO]- 478.28370 224.0
[M+CH3COO]- 492.29935 229.4
[M+Na-2H]- 454.26017 204.3
[M]+ 433.28495 212.8
[M]- 433.28605 212.8
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