Einecs 273-417-0 (C34H26N5O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)NC2=CC3=[N+](C4=CC(=C(C=C4N=C3C5=C2C(=CC=C5)S(=O)(=O)O)S(=O)(=O)O)NC6=CC=C(C=C6)N)C7=CC=CC=C7

InChI

InChI=1S/C34H25N5O6S2/c35-21-14-16-23(17-15-21)36-27-18-29-26(20-32(27)47(43,44)45)38-34-25-12-7-13-31(46(40,41)42)33(25)28(37-22-8-3-1-4-9-22)19-30(34)39(29)24-10-5-2-6-11-24/h1-20H,(H5,35,36,37,38,40,41,42,43,44,45)/p+1

InChIKey

WVWZSHKCZKIFOR-UHFFFAOYSA-O

Compound name

9-(4-aminoanilino)-5-anilino-7-phenylbenzo[a]phenazin-7-ium-4,10-disulfonic acid

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]+	665.139726	239.4
[M+Na]+	687.121668	244.1
[M-H]-	663.125174	247.1
[M+NH4]+	682.166273	235.9
[M+K]+	703.095608	232.0
[M+H-H2O]+	647.129710	230.1
[M+HCOO]-	709.130651	243.9
[M+CH3COO]-	723.146301	241.9
[M+Na-2H]-	685.107116	255.7
[M]+	664.13190142	240.6
[M]-	664.13299858	240.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

665.139726

239.4

[M+Na]+

687.121668

244.1

[M-H]-

663.125174

247.1

[M+NH4]+

682.166273

235.9

[M+K]+

703.095608

232.0

[M+H-H2O]+

647.129710

230.1

[M+HCOO]-

709.130651

243.9

[M+CH3COO]-

723.146301

241.9

[M+Na-2H]-

685.107116

255.7

[M]+

664.13190142

240.6

[M]-

664.13299858

240.6

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

Einecs 273-417-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe