CID 137700379

Flunitrazolam

Structural Information

Molecular Formula
C17H12FN5O2
SMILES
CC1=NN=C2N1C3=C(C=C(C=C3)[N+](=O)[O-])C(=NC2)C4=CC=CC=C4F
InChI
InChI=1S/C17H12FN5O2/c1-10-20-21-16-9-19-17(12-4-2-3-5-14(12)18)13-8-11(23(24)25)6-7-15(13)22(10)16/h2-8H,9H2,1H3
InChIKey
RDLAGIOILLWVTM-UHFFFAOYSA-N
Compound name
6-(2-fluorophenyl)-1-methyl-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

110
Patents

337.0975 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.10478 177.9
[M+Na]+ 360.08672 187.6
[M-H]- 336.09022 182.9
[M+NH4]+ 355.13132 188.7
[M+K]+ 376.06066 181.5
[M+H-H2O]+ 320.09476 170.4
[M+HCOO]- 382.09570 195.6
[M+CH3COO]- 396.11135 207.6
[M+Na-2H]- 358.07217 184.7
[M]+ 337.09695 174.9
[M]- 337.09805 174.9
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