CID 374302

Nsc651831

Structural Information

Molecular Formula
C18H12Cl3F3N2O
SMILES
C1C(=O)N(C2=C(C=C(C=C2)Cl)C3(N1C3(Cl)Cl)C4=CC=CC=C4)CC(F)(F)F
InChI
InChI=1S/C18H12Cl3F3N2O/c19-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)18(20,21)26(17)9-15(27)25(14)10-16(22,23)24/h1-8H,9-10H2
InChIKey
OUFFKFFCHBPRPT-UHFFFAOYSA-N
Compound name
1,1,8-trichloro-9b-phenyl-5-(2,2,2-trifluoroethyl)-3H-azirino[1,2-d][1,4]benzodiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.99673 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.00401 176.6
[M+Na]+ 456.98595 190.6
[M-H]- 432.98945 177.9
[M+NH4]+ 452.03055 186.4
[M+K]+ 472.95989 186.7
[M+H-H2O]+ 416.99399 166.0
[M+HCOO]- 478.99493 176.0
[M+CH3COO]- 493.01058 185.0
[M+Na-2H]- 454.97140 180.9
[M]+ 433.99618 177.3
[M]- 433.99728 177.3
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.