CID 135528921

Ads-j12

Structural Information

Molecular Formula
C25H23ClN4O2
SMILES
CC1=CC(=C(C=C1)N(C(C)C2=NC3=CC=CC=C3C(=O)N2)C(=O)NC4=CC(=CC=C4)Cl)C
InChI
InChI=1S/C25H23ClN4O2/c1-15-11-12-22(16(2)13-15)30(25(32)27-19-8-6-7-18(26)14-19)17(3)23-28-21-10-5-4-9-20(21)24(31)29-23/h4-14,17H,1-3H3,(H,27,32)(H,28,29,31)
InChIKey
GECZRZKXOAHEMK-UHFFFAOYSA-N
Compound name
3-(3-chlorophenyl)-1-(2,4-dimethylphenyl)-1-[1-(4-oxo-3H-quinazolin-2-yl)ethyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

446.15094 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.15822 207.4
[M+Na]+ 469.14016 214.5
[M-H]- 445.14366 215.2
[M+NH4]+ 464.18476 214.5
[M+K]+ 485.11410 207.3
[M+H-H2O]+ 429.14820 196.1
[M+HCOO]- 491.14914 221.2
[M+CH3COO]- 505.16479 215.2
[M+Na-2H]- 467.12561 209.2
[M]+ 446.15039 209.9
[M]- 446.15149 209.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe