Ns00100004 (C12H15FN6O6S2)

Structural Information

Molecular Formula

SMILES

CC(CNC1=NC(=NC(=N1)F)NC2=C(C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O)N

InChI

InChI=1S/C12H15FN6O6S2/c1-6(14)5-15-11-17-10(13)18-12(19-11)16-8-4-7(26(20,21)22)2-3-9(8)27(23,24)25/h2-4,6H,5,14H2,1H3,(H,20,21,22)(H,23,24,25)(H2,15,16,17,18,19)

InChIKey

RZCPEYNFAUKLCF-UHFFFAOYSA-N

Compound name

2-[[4-(2-aminopropylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]benzene-1,4-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]+	423.055126	187.1
[M+Na]+	445.037068	193.4
[M-H]-	421.040574	185.4
[M+NH4]+	440.081673	190.6
[M+K]+	461.011008	186.7
[M+H-H2O]+	405.045110	178.0
[M+HCOO]-	467.046051	193.3
[M+CH3COO]-	481.061701	222.6
[M+Na-2H]-	443.022516	192.0
[M]+	422.04730142	186.8
[M]-	422.04839858	186.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.055126

187.1

[M+Na]+

445.037068

193.4

[M-H]-

421.040574

185.4

[M+NH4]+

440.081673

190.6

[M+K]+

461.011008

186.7

[M+H-H2O]+

405.045110

178.0

[M+HCOO]-

467.046051

193.3

[M+CH3COO]-

481.061701

222.6

[M+Na-2H]-

443.022516

192.0

[M]+

422.04730142

186.8

[M]-

422.04839858

186.8

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

Ns00100004

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe