PubChemLite - 88159-08-4 (C20H16FN9O10S3)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1NC2=NC(=NC(=N2)N)F)NC(=O)N)N=NC3=CC4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C20H16FN9O10S3/c21-17-26-18(22)28-20(27-17)24-9-1-2-12(13(5-9)25-19(23)31)29-30-14-7-11-8(4-16(14)43(38,39)40)3-10(41(32,33)34)6-15(11)42(35,36)37/h1-7H,(H3,23,25,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H3,22,24,26,27,28)

InChIKey

KHMYOGCWNZMAQP-UHFFFAOYSA-N

Compound name

7-[[4-[(4-amino-6-fluoro-1,3,5-triazin-2-yl)amino]-2-(carbamoylamino)phenyl]diazenyl]naphthalene-1,3,6-trisulfonic 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]+	658.02388	240.9
[M+Na]+	680.00582	251.2
[M-H]-	656.00932	238.2
[M+NH4]+	675.05042	244.9
[M+K]+	695.97976	239.2
[M+H-H2O]+	640.01386	225.7
[M+HCOO]-	702.01480	246.3
[M+CH3COO]-	716.03045	249.7
[M+Na-2H]-	677.99127	258.9
[M]+	657.01605	275.5
[M]-	657.01715	275.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

658.02388

240.9

[M+Na]+

680.00582

251.2

[M-H]-

656.00932

238.2

[M+NH4]+

675.05042

244.9

[M+K]+

695.97976

239.2

[M+H-H2O]+

640.01386

225.7

[M+HCOO]-

702.01480

246.3

[M+CH3COO]-

716.03045

249.7

[M+Na-2H]-

677.99127

258.9

[M]+

657.01605

275.5

[M]-

657.01715

275.5

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

88159-08-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe