3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]thiazolium (C12H18N4O4PS)

Structural Information

Molecular Formula

SMILES

CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O

InChI

InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1

InChIKey

HZSAJDVWZRBGIF-UHFFFAOYSA-O

Compound name

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl dihydrogen 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]+	346.085916	172.6
[M+Na]+	368.067858	180.2
[M-H]-	344.071364	172.8
[M+NH4]+	363.112463	182.9
[M+K]+	384.041798	170.7
[M+H-H2O]+	328.075900	165.1
[M+HCOO]-	390.076841	191.2
[M+CH3COO]-	404.092491	199.7
[M+Na-2H]-	366.053306	173.7
[M]+	345.07809142	174.6
[M]-	345.07918858	174.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

346.085916

172.6

[M+Na]+

368.067858

180.2

[M-H]-

344.071364

172.8

[M+NH4]+

363.112463

182.9

[M+K]+

384.041798

170.7

[M+H-H2O]+

328.075900

165.1

[M+HCOO]-

390.076841

191.2

[M+CH3COO]-

404.092491

199.7

[M+Na-2H]-

366.053306

173.7

[M]+

345.07809142

174.6

[M]-

345.07918858

174.6

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

3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-[2-(phosphonooxy)ethyl]thiazolium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe