PubChemLite - Nsc667738 (C25H23ClN4O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=S)N(C(=C1N=NC2=CC=C(C=C2)Cl)C3=CC=CC=C3)C4C(C(C(C(O4)CO)O)O)O)C#N

InChI

InChI=1S/C25H23ClN4O5S/c1-13-17(11-27)25(36)30(24-23(34)22(33)21(32)18(12-31)35-24)20(14-5-3-2-4-6-14)19(13)29-28-16-9-7-15(26)8-10-16/h2-10,18,21-24,31-34H,12H2,1H3

InChIKey

QHTZOUDAGYKECO-UHFFFAOYSA-N

Compound name

5-[(4-chlorophenyl)diazenyl]-4-methyl-6-phenyl-2-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridine-3-carbonitrile

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]+	527.11508	231.8
[M+Na]+	549.09702	241.7
[M-H]-	525.10052	239.3
[M+NH4]+	544.14162	234.1
[M+K]+	565.07096	234.2
[M+H-H2O]+	509.10506	216.1
[M+HCOO]-	571.10600	236.4
[M+CH3COO]-	585.12165	236.5
[M+Na-2H]-	547.08247	227.6
[M]+	526.10725	229.6
[M]-	526.10835	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.11508

231.8

[M+Na]+

549.09702

241.7

[M-H]-

525.10052

239.3

[M+NH4]+

544.14162

234.1

[M+K]+

565.07096

234.2

[M+H-H2O]+

509.10506

216.1

[M+HCOO]-

571.10600

236.4

[M+CH3COO]-

585.12165

236.5

[M+Na-2H]-

547.08247

227.6

[M]+

526.10725

229.6

[M]-

526.10835

229.6

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

Nsc667738

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe