PubChemLite - Mln0905 (C24H25F3N6S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=N1)CCCN(C)C)NC2=NC=C3CC(=S)NC4=C(C3=N2)C=CC(=C4)C(F)(F)F

InChI

InChI=1S/C24H25F3N6S/c1-14-19(9-15(12-28-14)5-4-8-33(2)3)31-23-29-13-16-10-21(34)30-20-11-17(24(25,26)27)6-7-18(20)22(16)32-23/h6-7,9,11-13H,4-5,8,10H2,1-3H3,(H,30,34)(H,29,31,32)

InChIKey

CODBZFJPKJDNDT-UHFFFAOYSA-N

Compound name

2-[[5-[3-(dimethylamino)propyl]-2-methylpyridin-3-yl]amino]-9-(trifluoromethyl)-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione

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]+	487.18862	214.7
[M+Na]+	509.17056	222.3
[M-H]-	485.17406	215.4
[M+NH4]+	504.21516	219.2
[M+K]+	525.14450	218.4
[M+H-H2O]+	469.17860	201.1
[M+HCOO]-	531.17954	220.2
[M+CH3COO]-	545.19519	219.7
[M+Na-2H]-	507.15601	215.9
[M]+	486.18079	211.1
[M]-	486.18189	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.18862

214.7

[M+Na]+

509.17056

222.3

[M-H]-

485.17406

215.4

[M+NH4]+

504.21516

219.2

[M+K]+

525.14450

218.4

[M+H-H2O]+

469.17860

201.1

[M+HCOO]-

531.17954

220.2

[M+CH3COO]-

545.19519

219.7

[M+Na-2H]-

507.15601

215.9

[M]+

486.18079

211.1

[M]-

486.18189

211.1

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

Mln0905

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe