PubChemLite - 1814936-54-3 (C43H68Cl2N2)

Structural Information

Molecular Formula

SMILES

CCCC(CCC)C1=C(C(=CC=C1)C(CCC)CCC)N2CN(C(=C2Cl)Cl)C3=C(C=CC=C3C(CCC)CCC)C(CCC)CCC

InChI

InChI=1S/C43H68Cl2N2/c1-9-19-32(20-10-2)36-27-17-28-37(33(21-11-3)22-12-4)40(36)46-31-47(43(45)42(46)44)41-38(34(23-13-5)24-14-6)29-18-30-39(41)35(25-15-7)26-16-8/h17-18,27-30,32-35H,9-16,19-26,31H2,1-8H3

InChIKey

QEZGJKGCVZCSSA-UHFFFAOYSA-N

Compound name

4,5-dichloro-1,3-bis[2,6-di(heptan-4-yl)phenyl]-2H-imidazole

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	683.48323	281.2
[M+Na]+	705.46517	281.5
[M-H]-	681.46867	284.3
[M+NH4]+	700.50977	281.8
[M+K]+	721.43911	270.1
[M+H-H2O]+	665.47321	269.1
[M+HCOO]-	727.47415	280.1
[M+CH3COO]-	741.48980	283.7
[M+Na-2H]-	703.45062	262.6
[M]+	682.47540	291.8
[M]-	682.47650	291.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

683.48323

281.2

[M+Na]+

705.46517

281.5

[M-H]-

681.46867

284.3

[M+NH4]+

700.50977

281.8

[M+K]+

721.43911

270.1

[M+H-H2O]+

665.47321

269.1

[M+HCOO]-

727.47415

280.1

[M+CH3COO]-

741.48980

283.7

[M+Na-2H]-

703.45062

262.6

[M]+

682.47540

291.8

[M]-

682.47650

291.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1814936-54-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe