PubChemLite - 68900-72-1 (C24H25N5O6S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)N(N1)C2=CC=CC=C2)N=NC3=C(C=C(C4=CC=CC=C43)S(=O)(=O)N(CCO)CCO)O

InChI

InChI=1S/C24H25N5O6S/c1-16-22(24(33)29(27-16)17-7-3-2-4-8-17)25-26-23-19-10-6-5-9-18(19)21(15-20(23)32)36(34,35)28(11-13-30)12-14-31/h2-10,15,27,30-32H,11-14H2,1H3

InChIKey

NQBOYKQSIWGRHY-UHFFFAOYSA-N

Compound name

3-hydroxy-N,N-bis(2-hydroxyethyl)-4-[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]naphthalene-1-sulfonamide

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]+	512.15984	217.4
[M+Na]+	534.14178	224.3
[M-H]-	510.14528	225.4
[M+NH4]+	529.18638	222.4
[M+K]+	550.11572	219.1
[M+H-H2O]+	494.14982	207.6
[M+HCOO]-	556.15076	234.3
[M+CH3COO]-	570.16641	245.7
[M+Na-2H]-	532.12723	221.5
[M]+	511.15201	224.3
[M]-	511.15311	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.15984

217.4

[M+Na]+

534.14178

224.3

[M-H]-

510.14528

225.4

[M+NH4]+

529.18638

222.4

[M+K]+

550.11572

219.1

[M+H-H2O]+

494.14982

207.6

[M+HCOO]-

556.15076

234.3

[M+CH3COO]-

570.16641

245.7

[M+Na-2H]-

532.12723

221.5

[M]+

511.15201

224.3

[M]-

511.15311

224.3

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

68900-72-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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