PubChemLite - Ads-j13 (C25H22Cl2N4O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)N(C(C)C2=NC3=CC=CC=C3C(=O)N2)C(=O)NC4=CC(=C(C=C4)Cl)Cl)C

InChI

InChI=1S/C25H22Cl2N4O2/c1-14-8-11-22(15(2)12-14)31(25(33)28-17-9-10-19(26)20(27)13-17)16(3)23-29-21-7-5-4-6-18(21)24(32)30-23/h4-13,16H,1-3H3,(H,28,33)(H,29,30,32)

InChIKey

FQXAVAMRIOXYNA-UHFFFAOYSA-N

Compound name

3-(3,4-dichlorophenyl)-1-(2,4-dimethylphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea

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]+	481.11925	212.0
[M+Na]+	503.10119	220.3
[M-H]-	479.10469	219.4
[M+NH4]+	498.14579	218.7
[M+K]+	519.07513	212.7
[M+H-H2O]+	463.10923	201.5
[M+HCOO]-	525.11017	220.9
[M+CH3COO]-	539.12582	219.5
[M+Na-2H]-	501.08664	212.4
[M]+	480.11142	216.7
[M]-	480.11252	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.11925

212.0

[M+Na]+

503.10119

220.3

[M-H]-

479.10469

219.4

[M+NH4]+

498.14579

218.7

[M+K]+

519.07513

212.7

[M+H-H2O]+

463.10923

201.5

[M+HCOO]-

525.11017

220.9

[M+CH3COO]-

539.12582

219.5

[M+Na-2H]-

501.08664

212.4

[M]+

480.11142

216.7

[M]-

480.11252

216.7

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

Ads-j13

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe