CID 128908

3-hydroxyflunitrazepam

Structural Information

Molecular Formula
C16H12FN3O4
SMILES
CN1C2=C(C=C(C=C2)[N+](=O)[O-])C(=NC(C1=O)O)C3=CC=CC=C3F
InChI
InChI=1S/C16H12FN3O4/c1-19-13-7-6-9(20(23)24)8-11(13)14(18-15(21)16(19)22)10-4-2-3-5-12(10)17/h2-8,15,21H,1H3
InChIKey
KJTUBZKMFRILQD-UHFFFAOYSA-N
Compound name
5-(2-fluorophenyl)-3-hydroxy-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

22
Patents

329.08118 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.08846 172.7
[M+Na]+ 352.07040 180.7
[M-H]- 328.07390 177.6
[M+NH4]+ 347.11500 183.2
[M+K]+ 368.04434 177.4
[M+H-H2O]+ 312.07844 167.6
[M+HCOO]- 374.07938 190.5
[M+CH3COO]- 388.09503 203.8
[M+Na-2H]- 350.05585 178.0
[M]+ 329.08063 168.3
[M]- 329.08173 168.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe