PubChemLite - C.i. acid red 289 (C35H30N2O7S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)N=C2C=CC3=C(C4=C(C=C(C=C4)NC5=C(C=CC(=C5C)S(=O)(=O)O)C)OC3=C2)C6=CC=CC=C6S(=O)(=O)O

InChI

InChI=1S/C35H30N2O7S2/c1-20-8-7-9-21(2)34(20)36-24-13-15-26-29(18-24)44-30-19-25(37-35-22(3)12-17-31(23(35)4)45(38,39)40)14-16-27(30)33(26)28-10-5-6-11-32(28)46(41,42)43/h5-19,37H,1-4H3,(H,38,39,40)(H,41,42,43)

InChIKey

ZKRGPQUCDZUKOW-UHFFFAOYSA-N

Compound name

3-[[6-(2,6-dimethylphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4-dimethylbenzenesulfonic 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]+	655.15668	253.7
[M+Na]+	677.13862	260.4
[M-H]-	653.14212	265.7
[M+NH4]+	672.18322	253.3
[M+K]+	693.11256	256.0
[M+H-H2O]+	637.14666	241.9
[M+HCOO]-	699.14760	260.4
[M+CH3COO]-	713.16325	258.2
[M+Na-2H]-	675.12407	260.1
[M]+	654.14885	260.7
[M]-	654.14995	260.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.15668

253.7

[M+Na]+

677.13862

260.4

[M-H]-

653.14212

265.7

[M+NH4]+

672.18322

253.3

[M+K]+

693.11256

256.0

[M+H-H2O]+

637.14666

241.9

[M+HCOO]-

699.14760

260.4

[M+CH3COO]-

713.16325

258.2

[M+Na-2H]-

675.12407

260.1

[M]+

654.14885

260.7

[M]-

654.14995

260.7

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

C.i. acid red 289

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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