CID 97046791

1237025-59-0

Structural Information

Molecular Formula
C27H39N2
SMILES
CC1=CC=CC=C1[C@H](C(C)(C)C)N2CC[N+](=C2)[C@H](C3=CC=CC=C3C)C(C)(C)C
InChI
InChI=1S/C27H39N2/c1-20-13-9-11-15-22(20)24(26(3,4)5)28-17-18-29(19-28)25(27(6,7)8)23-16-12-10-14-21(23)2/h9-16,19,24-25H,17-18H2,1-8H3/q+1/t24-,25-/m1/s1
InChIKey
MSACBYPQJZSFDT-JWQCQUIFSA-N
Compound name
1,3-bis[(1S)-2,2-dimethyl-1-(2-methylphenyl)propyl]-4,5-dihydroimidazol-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.3113 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.31858 203.5
[M+Na]+ 414.30052 207.4
[M-H]- 390.30402 210.4
[M+NH4]+ 409.34512 213.9
[M+K]+ 430.27446 196.8
[M+H-H2O]+ 374.30856 196.7
[M+HCOO]- 436.30950 215.9
[M+CH3COO]- 450.32515 219.8
[M+Na-2H]- 412.28597 203.7
[M]+ 391.31075 202.3
[M]- 391.31185 202.3
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.