CID 511447

1-(4-chloro-2-methyl-phenyl)-3-[3-[5-oxo-4-(1-phenylethyl)-1h-1,2,4-triazol-3-yl]phenyl]urea

Structural Information

Molecular Formula
C24H22ClN5O2
SMILES
CC1=C(C=CC(=C1)Cl)NC(=O)NC2=CC=CC(=C2)C3=NNC(=O)N3C(C)C4=CC=CC=C4
InChI
InChI=1S/C24H22ClN5O2/c1-15-13-19(25)11-12-21(15)27-23(31)26-20-10-6-9-18(14-20)22-28-29-24(32)30(22)16(2)17-7-4-3-5-8-17/h3-14,16H,1-2H3,(H,29,32)(H2,26,27,31)
InChIKey
RMOKRCAQNGVVEC-UHFFFAOYSA-N
Compound name
1-(4-chloro-2-methylphenyl)-3-[3-[5-oxo-4-(1-phenylethyl)-1H-1,2,4-triazol-3-yl]phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.1462 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.15348 206.7
[M+Na]+ 470.13542 213.8
[M-H]- 446.13892 215.0
[M+NH4]+ 465.18002 212.5
[M+K]+ 486.10936 205.3
[M+H-H2O]+ 430.14346 194.9
[M+HCOO]- 492.14440 221.5
[M+CH3COO]- 506.16005 214.3
[M+Na-2H]- 468.12087 206.3
[M]+ 447.14565 207.6
[M]- 447.14675 207.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.