PubChemLite - B826 (C31H31Cl2N5)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCCN=C1C=C2C(=NC3=CC=CC=C3N2C4=CC=C(C=C4)Cl)C=C1NC5=CC=C(C=C5)Cl

InChI

InChI=1S/C31H31Cl2N5/c1-3-37(4-2)19-7-18-34-27-21-31-29(20-28(27)35-24-14-10-22(32)11-15-24)36-26-8-5-6-9-30(26)38(31)25-16-12-23(33)13-17-25/h5-6,8-17,20-21,35H,3-4,7,18-19H2,1-2H3

InChIKey

GYMNTCKUAQFLAA-UHFFFAOYSA-N

Compound name

N,5-bis(4-chlorophenyl)-3-[3-(diethylamino)propylimino]phenazin-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]+	544.20298	235.0
[M+Na]+	566.18492	242.3
[M-H]-	542.18842	243.7
[M+NH4]+	561.22952	240.7
[M+K]+	582.15886	232.5
[M+H-H2O]+	526.19296	220.9
[M+HCOO]-	588.19390	246.2
[M+CH3COO]-	602.20955	241.0
[M+Na-2H]-	564.17037	238.0
[M]+	543.19515	241.8
[M]-	543.19625	241.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.20298

235.0

[M+Na]+

566.18492

242.3

[M-H]-

542.18842

243.7

[M+NH4]+

561.22952

240.7

[M+K]+

582.15886

232.5

[M+H-H2O]+

526.19296

220.9

[M+HCOO]-

588.19390

246.2

[M+CH3COO]-

602.20955

241.0

[M+Na-2H]-

564.17037

238.0

[M]+

543.19515

241.8

[M]-

543.19625

241.8

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

B826

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe