CID 3011384

Schembl2963105

Structural Information

Molecular Formula
C28H26Cl2FN3
SMILES
CC1=C(C=C(N1C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)Cl)CN4CCN(CC4)C5=CC=C(C=C5)F
InChI
InChI=1S/C28H26Cl2FN3/c1-20-22(19-32-14-16-33(17-15-32)26-12-8-25(31)9-13-26)18-28(21-2-4-23(29)5-3-21)34(20)27-10-6-24(30)7-11-27/h2-13,18H,14-17,19H2,1H3
InChIKey
LQBJHMJPGICZCY-UHFFFAOYSA-N
Compound name
1-[[1,5-bis(4-chlorophenyl)-2-methylpyrrol-3-yl]methyl]-4-(4-fluorophenyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

493.14877 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.15605 222.6
[M+Na]+ 516.13799 230.8
[M-H]- 492.14149 231.0
[M+NH4]+ 511.18259 228.0
[M+K]+ 532.11193 219.5
[M+H-H2O]+ 476.14603 207.2
[M+HCOO]- 538.14697 226.8
[M+CH3COO]- 552.16262 228.6
[M+Na-2H]- 514.12344 216.1
[M]+ 493.14822 221.8
[M]- 493.14932 221.8
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