CID 511446

1-(3-chlorophenyl)-3-[3-(4-isopropyl-5-oxo-1h-1,2,4-triazol-3-yl)phenyl]urea

Structural Information

Molecular Formula
C18H18ClN5O2
SMILES
CC(C)N1C(=NNC1=O)C2=CC(=CC=C2)NC(=O)NC3=CC(=CC=C3)Cl
InChI
InChI=1S/C18H18ClN5O2/c1-11(2)24-16(22-23-18(24)26)12-5-3-7-14(9-12)20-17(25)21-15-8-4-6-13(19)10-15/h3-11H,1-2H3,(H,23,26)(H2,20,21,25)
InChIKey
JAUDBEAUQATYCK-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)-3-[3-(5-oxo-4-propan-2-yl-1H-1,2,4-triazol-3-yl)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

371.1149 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.12218 186.2
[M+Na]+ 394.10412 194.1
[M-H]- 370.10762 191.7
[M+NH4]+ 389.14872 195.6
[M+K]+ 410.07806 187.1
[M+H-H2O]+ 354.11216 176.0
[M+HCOO]- 416.11310 202.0
[M+CH3COO]- 430.12875 217.0
[M+Na-2H]- 392.08957 187.1
[M]+ 371.11435 187.1
[M]- 371.11545 187.1
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

patents stripe