CID 2813328

Oprea1_605835

Structural Information

Molecular Formula
C22H19ClN4O2S
SMILES
CC1=C(C=C(C=C1)C2=C(SC(=N2)NC(=O)NC3=C(ON=C3C4=CC=CC=C4)C)C)Cl
InChI
InChI=1S/C22H19ClN4O2S/c1-12-9-10-16(11-17(12)23)19-14(3)30-22(25-19)26-21(28)24-18-13(2)29-27-20(18)15-7-5-4-6-8-15/h4-11H,1-3H3,(H2,24,25,26,28)
InChIKey
GFJCUCGVPJRPEX-UHFFFAOYSA-N
Compound name
1-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-3-(5-methyl-3-phenyl-1,2-oxazol-4-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

438.09174 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.099016 206.5
[M+Na]+ 461.080958 217.9
[M-H]- 437.084464 220.0
[M+NH4]+ 456.125563 217.2
[M+K]+ 477.054898 211.4
[M+H-H2O]+ 421.089000 198.1
[M+HCOO]- 483.089941 222.5
[M+CH3COO]- 497.105591 217.3
[M+Na-2H]- 459.066406 203.8
[M]+ 438.09119142 215.1
[M]- 438.09228858 215.1
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

No patent data available for this compound.