PubChemLite - Nsc625829 (C24H25N5O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)NC(=O)CCC2=NN=C3N2C(=O)/C(=C/C4=CC=C(C=C4)N(C)C)/S3

InChI

InChI=1S/C24H25N5O2S/c1-15-6-5-7-16(2)22(15)25-21(30)13-12-20-26-27-24-29(20)23(31)19(32-24)14-17-8-10-18(11-9-17)28(3)4/h5-11,14H,12-13H2,1-4H3,(H,25,30)/b19-14-

InChIKey

BPLCLLASTFHUSQ-RGEXLXHISA-N

Compound name

3-[(6Z)-6-[[4-(dimethylamino)phenyl]methylidene]-5-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]-N-(2,6-dimethylphenyl)propanamide

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]+	448.18016	210.4
[M+Na]+	470.16210	220.5
[M-H]-	446.16560	220.8
[M+NH4]+	465.20670	221.4
[M+K]+	486.13604	213.9
[M+H-H2O]+	430.17014	201.2
[M+HCOO]-	492.17108	229.1
[M+CH3COO]-	506.18673	220.3
[M+Na-2H]-	468.14755	207.3
[M]+	447.17233	218.6
[M]-	447.17343	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.18016

210.4

[M+Na]+

470.16210

220.5

[M-H]-

446.16560

220.8

[M+NH4]+

465.20670

221.4

[M+K]+

486.13604

213.9

[M+H-H2O]+

430.17014

201.2

[M+HCOO]-

492.17108

229.1

[M+CH3COO]-

506.18673

220.3

[M+Na-2H]-

468.14755

207.3

[M]+

447.17233

218.6

[M]-

447.17343

218.6

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

Nsc625829

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe