PubChemLite - Ns00070572 (C13H21N4O7P2S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NC(=N1)C)N)C[N+]2=CSC(=C2C)CCOP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C13H20N4O7P2S/c1-8-11(13(14)16-10(3)15-8)6-17-7-27-12(9(17)2)4-5-23-26(21,22)24-25(18,19)20/h7H,4-6H2,1-3H3,(H4-,14,15,16,18,19,20,21,22)/p+1

InChIKey

XTYXJYCWAJSHCY-UHFFFAOYSA-O

Compound name

2-[3-[(4-amino-2,6-dimethylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate

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]+	440.06788	189.1
[M+Na]+	462.04982	193.9
[M-H]-	438.05332	187.0
[M+NH4]+	457.09442	194.7
[M+K]+	478.02376	186.7
[M+H-H2O]+	422.05786	179.3
[M+HCOO]-	484.05880	209.8
[M+CH3COO]-	498.07445	215.2
[M+Na-2H]-	460.03527	190.5
[M]+	439.06005	192.4
[M]-	439.06115	192.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.06788

189.1

[M+Na]+

462.04982

193.9

[M-H]-

438.05332

187.0

[M+NH4]+

457.09442

194.7

[M+K]+

478.02376

186.7

[M+H-H2O]+

422.05786

179.3

[M+HCOO]-

484.05880

209.8

[M+CH3COO]-

498.07445

215.2

[M+Na-2H]-

460.03527

190.5

[M]+

439.06005

192.4

[M]-

439.06115

192.4

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

Ns00070572

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe