P2tmn (C12H15NO9PS2)

Structural Information

Molecular Formula

SMILES

C1=C(C=[N+](C=C1C(=O)S)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)S

InChI

InChI=1S/C12H14NO9PS2/c14-8-7(4-21-23(18,19)20)22-10(9(8)15)13-2-5(11(16)24)1-6(3-13)12(17)25/h1-3,7-10,14-15H,4H2,(H3-,16,17,18,19,20,24,25)/p+1/t7-,8-,9-,10-/m1/s1

InChIKey

KAWCHOIDVYCQHC-ZYUZMQFOSA-O

Compound name

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3,5-dicarbothioic S-acid

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]+	412.999856	176.2
[M+Na]+	434.981798	180.0
[M-H]-	410.985304	176.0
[M+NH4]+	430.026403	183.3
[M+K]+	450.955738	172.9
[M+H-H2O]+	394.989840	171.1
[M+HCOO]-	456.990781	184.8
[M+CH3COO]-	471.006431	203.1
[M+Na-2H]-	432.967246	175.9
[M]+	411.99203142	178.4
[M]-	411.99312858	178.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.999856

176.2

[M+Na]+

434.981798

180.0

[M-H]-

410.985304

176.0

[M+NH4]+

430.026403

183.3

[M+K]+

450.955738

172.9

[M+H-H2O]+

394.989840

171.1

[M+HCOO]-

456.990781

184.8

[M+CH3COO]-

471.006431

203.1

[M+Na-2H]-

432.967246

175.9

[M]+

411.99203142

178.4

[M]-

411.99312858

178.4

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

P2tmn

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe