PubChemLite - 117038-98-9 (C25H29ClN4O2S)

Structural Information

Molecular Formula

SMILES

CCN(CC)CC(CN1CCCC1=O)SC2=NC3=CC=CC=C3C(=O)N2C4=CC=C(C=C4)Cl

InChI

InChI=1S/C25H29ClN4O2S/c1-3-28(4-2)16-20(17-29-15-7-10-23(29)31)33-25-27-22-9-6-5-8-21(22)24(32)30(25)19-13-11-18(26)12-14-19/h5-6,8-9,11-14,20H,3-4,7,10,15-17H2,1-2H3

InChIKey

RBXHESPKXIMQBH-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)-2-[1-(diethylamino)-3-(2-oxopyrrolidin-1-yl)propan-2-yl]sulfanylquinazolin-4-one

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]+	485.17726	216.5
[M+Na]+	507.15920	223.3
[M-H]-	483.16270	223.9
[M+NH4]+	502.20380	224.4
[M+K]+	523.13314	216.0
[M+H-H2O]+	467.16724	205.9
[M+HCOO]-	529.16818	223.9
[M+CH3COO]-	543.18383	223.7
[M+Na-2H]-	505.14465	212.4
[M]+	484.16943	222.8
[M]-	484.17053	222.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.17726

216.5

[M+Na]+

507.15920

223.3

[M-H]-

483.16270

223.9

[M+NH4]+

502.20380

224.4

[M+K]+

523.13314

216.0

[M+H-H2O]+

467.16724

205.9

[M+HCOO]-

529.16818

223.9

[M+CH3COO]-

543.18383

223.7

[M+Na-2H]-

505.14465

212.4

[M]+

484.16943

222.8

[M]-

484.17053

222.8

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

117038-98-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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