CID 3380

Flunitrazepam

Structural Information

Molecular Formula
C16H12FN3O3
SMILES
CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3F
InChI
InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3
InChIKey
PPTYJKAXVCCBDU-UHFFFAOYSA-N
Compound name
5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

2973
References

19939
Patents

313.08627 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.09355 169.4
[M+Na]+ 336.07549 177.3
[M-H]- 312.07899 175.1
[M+NH4]+ 331.12009 181.0
[M+K]+ 352.04943 173.7
[M+H-H2O]+ 296.08353 164.1
[M+HCOO]- 358.08447 188.5
[M+CH3COO]- 372.10012 203.0
[M+Na-2H]- 334.06094 175.5
[M]+ 313.08572 165.0
[M]- 313.08682 165.0
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.