PubChemLite - Nsc649838 (C25H20N6O4S2)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=N1)C(=S)N)C(=NNC(=O)C2=CC=NC=C2)CC(=O)C(=O)NC3=CC=CC4=C3C=C(C=C4)O

InChI

InChI=1S/C25H20N6O4S2/c1-13-21(37-25(28-13)22(26)36)19(30-31-23(34)15-7-9-27-10-8-15)12-20(33)24(35)29-18-4-2-3-14-5-6-16(32)11-17(14)18/h2-11,32H,12H2,1H3,(H2,26,36)(H,29,35)(H,31,34)

InChIKey

PINIBNOVSFLMEK-UHFFFAOYSA-N

Compound name

N-[[1-(2-carbamothioyl-4-methyl-1,3-thiazol-5-yl)-4-[(7-hydroxynaphthalen-1-yl)amino]-3,4-dioxobutylidene]amino]pyridine-4-carboxamide

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]+	533.10603	219.1
[M+Na]+	555.08797	223.0
[M-H]-	531.09147	226.1
[M+NH4]+	550.13257	223.0
[M+K]+	571.06191	216.6
[M+H-H2O]+	515.09601	210.2
[M+HCOO]-	577.09695	229.8
[M+CH3COO]-	591.11260	252.4
[M+Na-2H]-	553.07342	219.9
[M]+	532.09820	221.8
[M]-	532.09930	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.10603

219.1

[M+Na]+

555.08797

223.0

[M-H]-

531.09147

226.1

[M+NH4]+

550.13257

223.0

[M+K]+

571.06191

216.6

[M+H-H2O]+

515.09601

210.2

[M+HCOO]-

577.09695

229.8

[M+CH3COO]-

591.11260

252.4

[M+Na-2H]-

553.07342

219.9

[M]+

532.09820

221.8

[M]-

532.09930

221.8

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

Nsc649838

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe