PubChemLite - Einecs 260-088-3 (C20H22ClN7O3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)NC3=NC(=NC(=N3)Cl)N(CCO)CCO

InChI

InChI=1S/C20H22ClN7O3/c1-13-2-7-17(31)16(12-13)27-26-15-5-3-14(4-6-15)22-19-23-18(21)24-20(25-19)28(8-10-29)9-11-30/h2-7,12,29-31H,8-11H2,1H3,(H,22,23,24,25)

InChIKey

XIUWOZNEOQZJBS-UHFFFAOYSA-N

Compound name

2-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-chloro-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-4-methylphenol

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]+	444.15456	202.9
[M+Na]+	466.13650	209.3
[M-H]-	442.14000	209.2
[M+NH4]+	461.18110	207.6
[M+K]+	482.11044	203.6
[M+H-H2O]+	426.14454	190.8
[M+HCOO]-	488.14548	221.7
[M+CH3COO]-	502.16113	239.9
[M+Na-2H]-	464.12195	208.2
[M]+	443.14673	207.3
[M]-	443.14783	207.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.15456

202.9

[M+Na]+

466.13650

209.3

[M-H]-

442.14000

209.2

[M+NH4]+

461.18110

207.6

[M+K]+

482.11044

203.6

[M+H-H2O]+

426.14454

190.8

[M+HCOO]-

488.14548

221.7

[M+CH3COO]-

502.16113

239.9

[M+Na-2H]-

464.12195

208.2

[M]+

443.14673

207.3

[M]-

443.14783

207.3

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

Einecs 260-088-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe