PubChemLite - Meo-tpp (C12H19N4O8P2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C12H18N4O8P2S/c1-8-10(3-4-23-26(20,21)24-25(17,18)19)27-7-16(8)6-9-5-14-12(22-2)15-11(9)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1

InChIKey

PWBCVHDHRGCQHM-UHFFFAOYSA-O

Compound name

2-[3-[(4-amino-2-methoxypyrimidin-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]+	442.04718	185.7
[M+Na]+	464.02912	192.2
[M+NH4]+	459.07372	186.7
[M+K]+	480.00306	194.9
[M-H]-	440.03262	182.8
[M+Na-2H]-	462.01457	186.7
[M]+	441.03935	185.6
[M]-	441.04045	185.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.04718

185.7

[M+Na]+

464.02912

192.2

[M+NH4]+

459.07372

186.7

[M+K]+

480.00306

194.9

[M-H]-

440.03262

182.8

[M+Na-2H]-

462.01457

186.7

[M]+

441.03935

185.6

[M]-

441.04045

185.6

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

Meo-tpp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe