CID 374305

Nsc651834

Structural Information

Molecular Formula
C17H12Cl2FN3O3
SMILES
CN1C(=O)CN2C(C2(Cl)Cl)(C3=C1C=CC(=C3)[N+](=O)[O-])C4=CC=CC=C4F
InChI
InChI=1S/C17H12Cl2FN3O3/c1-21-14-7-6-10(23(25)26)8-12(14)16(11-4-2-3-5-13(11)20)17(18,19)22(16)9-15(21)24/h2-8H,9H2,1H3
InChIKey
GIXZUZOHIARRFD-UHFFFAOYSA-N
Compound name
1,1-dichloro-9b-(2-fluorophenyl)-5-methyl-8-nitro-3H-azirino[1,2-d][1,4]benzodiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.024 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.03128 178.0
[M+Na]+ 418.01322 189.9
[M-H]- 394.01672 182.9
[M+NH4]+ 413.05782 187.9
[M+K]+ 433.98716 184.3
[M+H-H2O]+ 378.02126 173.7
[M+HCOO]- 440.02220 186.0
[M+CH3COO]- 454.03785 215.6
[M+Na-2H]- 415.99867 184.4
[M]+ 395.02345 179.7
[M]- 395.02455 179.7
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.