PubChemLite - B 741 (C31H28Cl2N4)

Structural Information

Molecular Formula

SMILES

CC1CCC(CC1)N=C2C=C3C(=NC4=CC=CC=C4N3C5=CC=C(C=C5)Cl)C=C2NC6=CC=C(C=C6)Cl

InChI

InChI=1S/C31H28Cl2N4/c1-20-6-12-23(13-7-20)35-28-19-31-29(18-27(28)34-24-14-8-21(32)9-15-24)36-26-4-2-3-5-30(26)37(31)25-16-10-22(33)11-17-25/h2-5,8-11,14-20,23,34H,6-7,12-13H2,1H3

InChIKey

OBMKGSYJGAFZRM-UHFFFAOYSA-N

Compound name

N,5-bis(4-chlorophenyl)-3-(4-methylcyclohexyl)iminophenazin-2-amine

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]+	527.17638	229.7
[M+Na]+	549.15832	236.9
[M-H]-	525.16182	239.4
[M+NH4]+	544.20292	235.1
[M+K]+	565.13226	226.1
[M+H-H2O]+	509.16636	214.6
[M+HCOO]-	571.16730	236.2
[M+CH3COO]-	585.18295	235.1
[M+Na-2H]-	547.14377	230.9
[M]+	526.16855	229.6
[M]-	526.16965	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.17638

229.7

[M+Na]+

549.15832

236.9

[M-H]-

525.16182

239.4

[M+NH4]+

544.20292

235.1

[M+K]+

565.13226

226.1

[M+H-H2O]+

509.16636

214.6

[M+HCOO]-

571.16730

236.2

[M+CH3COO]-

585.18295

235.1

[M+Na-2H]-

547.14377

230.9

[M]+

526.16855

229.6

[M]-

526.16965

229.6

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

B 741

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe