PubChemLite - Thiamin thiothiazolone diphosphate (C12H18N4O7P2S2)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=S)N1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)O

InChI

InChI=1S/C12H18N4O7P2S2/c1-7-10(3-4-22-25(20,21)23-24(17,18)19)27-12(26)16(7)6-9-5-14-8(2)15-11(9)13/h5H,3-4,6H2,1-2H3,(H,20,21)(H2,13,14,15)(H2,17,18,19)

InChIKey

SYRCOKXTJAASDE-UHFFFAOYSA-N

Compound name

2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-2-sulfanylidene-1,3-thiazol-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]+	457.01650	186.9
[M+Na]+	478.99844	192.0
[M-H]-	455.00194	183.7
[M+NH4]+	474.04304	192.1
[M+K]+	494.97238	188.4
[M+H-H2O]+	439.00648	174.9
[M+HCOO]-	501.00742	203.9
[M+CH3COO]-	515.02307	223.4
[M+Na-2H]-	476.98389	184.0
[M]+	456.00867	190.9
[M]-	456.00977	190.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.01650

186.9

[M+Na]+

478.99844

192.0

[M-H]-

455.00194

183.7

[M+NH4]+

474.04304

192.1

[M+K]+

494.97238

188.4

[M+H-H2O]+

439.00648

174.9

[M+HCOO]-

501.00742

203.9

[M+CH3COO]-

515.02307

223.4

[M+Na-2H]-

476.98389

184.0

[M]+

456.00867

190.9

[M]-

456.00977

190.9

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

Thiamin thiothiazolone diphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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