PubChemLite - Ppads (C14H14N3O12PS2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C(=N1)N=NC2=C(C=C(C=C2)S(=O)(=O)O)S(=O)(=O)O)COP(=O)(O)O)C=O)O

InChI

InChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-3-2-8(31(23,24)25)4-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)

InChIKey

PNFZSRRRZNXSMF-UHFFFAOYSA-N

Compound name

4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)pyridin-2-yl]diazenyl]benzene-1,3-disulfonic 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]+	511.98293	197.1
[M+Na]+	533.96487	200.5
[M-H]-	509.96837	196.8
[M+NH4]+	529.00947	198.9
[M+K]+	549.93881	198.5
[M+H-H2O]+	493.97291	186.1
[M+HCOO]-	555.97385	210.5
[M+CH3COO]-	569.98950	234.0
[M+Na-2H]-	531.95032	204.0
[M]+	510.97510	203.6
[M]-	510.97620	203.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.98293

197.1

[M+Na]+

533.96487

200.5

[M-H]-

509.96837

196.8

[M+NH4]+

529.00947

198.9

[M+K]+

549.93881

198.5

[M+H-H2O]+

493.97291

186.1

[M+HCOO]-

555.97385

210.5

[M+CH3COO]-

569.98950

234.0

[M+Na-2H]-

531.95032

204.0

[M]+

510.97510

203.6

[M]-

510.97620

203.6

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

Ppads

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe