Einecs 259-595-2 (C16H14ClN3O9S3)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NC(=N1)S(=O)(=O)C)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3O)S(=O)(=O)O)Cl

InChI

InChI=1S/C16H14ClN3O9S3/c1-7-14(17)15(20-16(18-7)30(2,22)23)19-11-5-9(31(24,25)26)3-8-4-10(32(27,28)29)6-12(21)13(8)11/h3-6,21H,1-2H3,(H,18,19,20)(H,24,25,26)(H,27,28,29)

InChIKey

FOMCIRBNJBTTMB-UHFFFAOYSA-N

Compound name

4-[(5-chloro-6-methyl-2-methylsulfonylpyrimidin-4-yl)amino]-5-hydroxynaphthalene-2,7-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]+	523.965346	207.6
[M+Na]+	545.947288	214.8
[M-H]-	521.950794	207.9
[M+NH4]+	540.991893	210.3
[M+K]+	561.921228	207.5
[M+H-H2O]+	505.955330	202.5
[M+HCOO]-	567.956271	202.7
[M+CH3COO]-	581.971921	231.6
[M+Na-2H]-	543.932736	216.5
[M]+	522.95752142	213.9
[M]-	522.95861858	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.965346

207.6

[M+Na]+

545.947288

214.8

[M-H]-

521.950794

207.9

[M+NH4]+

540.991893

210.3

[M+K]+

561.921228

207.5

[M+H-H2O]+

505.955330

202.5

[M+HCOO]-

567.956271

202.7

[M+CH3COO]-

581.971921

231.6

[M+Na-2H]-

543.932736

216.5

[M]+

522.95752142

213.9

[M]-

522.95861858

213.9

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

Einecs 259-595-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe