CID 3062223

1h-naphth(1,2-d)imidazole, 1-(1-methylethyl)-2-(2-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)ethyl)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)

Structural Information

Molecular Formula
C27H29F3N4
SMILES
CC(C)N1C(=NC2=C1C3=CC=CC=C3C=C2)CCN4CCN(CC4)C5=CC=CC(=C5)C(F)(F)F
InChI
InChI=1S/C27H29F3N4/c1-19(2)34-25(31-24-11-10-20-6-3-4-9-23(20)26(24)34)12-13-32-14-16-33(17-15-32)22-8-5-7-21(18-22)27(28,29)30/h3-11,18-19H,12-17H2,1-2H3
InChIKey
MYRJNWMZSZWMQW-UHFFFAOYSA-N
Compound name
1-propan-2-yl-2-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]benzo[e]benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

466.23444 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.24172 219.5
[M+Na]+ 489.22366 226.7
[M-H]- 465.22716 221.1
[M+NH4]+ 484.26826 225.5
[M+K]+ 505.19760 216.7
[M+H-H2O]+ 449.23170 203.8
[M+HCOO]- 511.23264 226.1
[M+CH3COO]- 525.24829 224.5
[M+Na-2H]- 487.20911 217.2
[M]+ 466.23389 215.0
[M]- 466.23499 215.0
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

patents stripe