PubChemLite - 52698-84-7 (C26H20N2O6S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C2C=CC3=C(C(=C(N=C3C2=N1)C)S(=O)(=O)O)C4=CC=CC=C4)C5=CC=CC=C5)S(=O)(=O)O

InChI

InChI=1S/C26H20N2O6S2/c1-15-25(35(29,30)31)21(17-9-5-3-6-10-17)19-13-14-20-22(18-11-7-4-8-12-18)26(36(32,33)34)16(2)28-24(20)23(19)27-15/h3-14H,1-2H3,(H,29,30,31)(H,32,33,34)

InChIKey

SRQLSMYLXLDLLF-UHFFFAOYSA-N

Compound name

2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-3,8-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]+	521.08358	219.2
[M+Na]+	543.06552	236.0
[M+NH4]+	538.11012	224.6
[M+K]+	559.03946	225.6
[M-H]-	519.06902	223.5
[M+Na-2H]-	541.05097	228.1
[M]+	520.07575	224.1
[M]-	520.07685	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.08358

219.2

[M+Na]+

543.06552

236.0

[M+NH4]+

538.11012

224.6

[M+K]+

559.03946

225.6

[M-H]-

519.06902

223.5

[M+Na-2H]-

541.05097

228.1

[M]+

520.07575

224.1

[M]-

520.07685

224.1

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

52698-84-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe