CID 90486672

853318-94-2

Structural Information

Molecular Formula
C18H9Cl2F6N3O2
SMILES
C1=C(C=C(C=C1C(F)(F)F)NC(=O)CN2C=NC3=C(C2=O)C=C(C=C3Cl)Cl)C(F)(F)F
InChI
InChI=1S/C18H9Cl2F6N3O2/c19-10-4-12-15(13(20)5-10)27-7-29(16(12)31)6-14(30)28-11-2-8(17(21,22)23)1-9(3-11)18(24,25)26/h1-5,7H,6H2,(H,28,30)
InChIKey
OCARTJKMTMWFBW-UHFFFAOYSA-N
Compound name
N-[3,5-bis(trifluoromethyl)phenyl]-2-(6,8-dichloro-4-oxoquinazolin-3-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.9976 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.00488 200.1
[M+Na]+ 505.98682 213.1
[M-H]- 481.99032 198.0
[M+NH4]+ 501.03142 207.8
[M+K]+ 521.96076 203.9
[M+H-H2O]+ 465.99486 187.0
[M+HCOO]- 527.99580 201.8
[M+CH3COO]- 542.01145 234.8
[M+Na-2H]- 503.97227 201.6
[M]+ 482.99705 198.9
[M]- 482.99815 198.9
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.