Sodium 4-((2-hydroxynaphthalen-1-yl-3,4,5,6,7,8-d6)diazenyl)benzenesulfonate (C16H12N2O4S)

Structural Information

Molecular Formula

SMILES

[2H]C1=C(C(=C\2C(=C1[2H])C(=C(C(=O)/C2=N\NC3=CC=C(C=C3)S(=O)(=O)O)[2H])[2H])[2H])[2H]

InChI

InChI=1S/C16H12N2O4S/c19-15-10-5-11-3-1-2-4-14(11)16(15)18-17-12-6-8-13(9-7-12)23(20,21)22/h1-10,17H,(H,20,21,22)/b18-16-/i1D,2D,3D,4D,5D,10D

InChIKey

VCNKRNUCSFJFQP-YNUXJZMSSA-N

Compound name

4-[(2Z)-2-(3,4,5,6,7,8-hexadeuterio-2-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonic 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]+	335.096726	178.9
[M+Na]+	357.078668	189.1
[M-H]-	333.082174	187.0
[M+NH4]+	352.123273	193.7
[M+K]+	373.052608	183.4
[M+H-H2O]+	317.086710	169.5
[M+HCOO]-	379.087651	198.2
[M+CH3COO]-	393.103301	217.2
[M+Na-2H]-	355.064116	182.7
[M]+	334.08890142	184.1
[M]-	334.08999858	184.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.096726

178.9

[M+Na]+

357.078668

189.1

[M-H]-

333.082174

187.0

[M+NH4]+

352.123273

193.7

[M+K]+

373.052608

183.4

[M+H-H2O]+

317.086710

169.5

[M+HCOO]-

379.087651

198.2

[M+CH3COO]-

393.103301

217.2

[M+Na-2H]-

355.064116

182.7

[M]+

334.08890142

184.1

[M]-

334.08999858

184.1

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

Sodium 4-((2-hydroxynaphthalen-1-yl-3,4,5,6,7,8-d6)diazenyl)benzenesulfonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe