PubChemLite - Thiamine diphosphate (C12H19N4O7P2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)/p+1

InChIKey

AYEKOFBPNLCAJY-UHFFFAOYSA-O

Compound name

2-[3-[(4-amino-2-methylpyrimidin-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]+	426.05226	183.2
[M+Na]+	448.03420	190.3
[M+NH4]+	443.07880	184.8
[M+K]+	464.00814	192.4
[M-H]-	424.03770	180.8
[M+Na-2H]-	446.01965	184.6
[M]+	425.04443	183.4
[M]-	425.04553	183.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.05226

183.2

[M+Na]+

448.03420

190.3

[M+NH4]+

443.07880

184.8

[M+K]+

464.00814

192.4

[M-H]-

424.03770

180.8

[M+Na-2H]-

446.01965

184.6

[M]+

425.04443

183.4

[M]-

425.04553

183.4

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

Thiamine diphosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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