CID 478252

Chembl280090

Structural Information

Molecular Formula
C19H14F6N4O2
SMILES
CCC1=NC2=CC=CC=C2C(=O)N1NC(=O)NC3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C19H14F6N4O2/c1-2-15-27-14-6-4-3-5-13(14)16(30)29(15)28-17(31)26-12-8-10(18(20,21)22)7-11(9-12)19(23,24)25/h3-9H,2H2,1H3,(H2,26,28,31)
InChIKey
YFJINCTYYDQOHS-UHFFFAOYSA-N
Compound name
1-[3,5-bis(trifluoromethyl)phenyl]-3-(2-ethyl-4-oxoquinazolin-3-yl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

444.10208 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.10936 201.6
[M+Na]+ 467.09130 211.6
[M-H]- 443.09480 199.7
[M+NH4]+ 462.13590 208.8
[M+K]+ 483.06524 204.4
[M+H-H2O]+ 427.09934 186.9
[M+HCOO]- 489.10028 213.1
[M+CH3COO]- 503.11593 233.9
[M+Na-2H]- 465.07675 204.7
[M]+ 444.10153 195.4
[M]- 444.10263 195.4
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.