CID 135447531

93637-72-0

Structural Information

Molecular Formula
C27H27Cl2N4
SMILES
C1=CC=C(C=C1)C[N+]2=CNC(=C2)C3=CC=C(C=C3)N=CC4=CC=C(C=C4)N(CCCl)CCCl
InChI
InChI=1S/C27H26Cl2N4/c28-14-16-33(17-15-29)26-12-6-22(7-13-26)18-30-25-10-8-24(9-11-25)27-20-32(21-31-27)19-23-4-2-1-3-5-23/h1-13,18,20-21H,14-17,19H2/p+1
InChIKey
XZYUFERLKJDBKX-UHFFFAOYSA-O
Compound name
4-[[4-(3-benzyl-1H-imidazol-3-ium-5-yl)phenyl]iminomethyl]-N,N-bis(2-chloroethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.1613 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.16858 221.6
[M+Na]+ 500.15052 226.3
[M-H]- 476.15402 230.5
[M+NH4]+ 495.19512 228.3
[M+K]+ 516.12446 211.2
[M+H-H2O]+ 460.15856 211.0
[M+HCOO]- 522.15950 233.9
[M+CH3COO]- 536.17515 232.8
[M+Na-2H]- 498.13597 223.1
[M]+ 477.16075 224.2
[M]- 477.16185 224.2
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.