CID 3086938

Brn 5099706

Structural Information

Molecular Formula
C17H16ClFN2O
SMILES
C1C(NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CCO
InChI
InChI=1S/C17H16ClFN2O/c18-11-5-6-16-14(9-11)17(13-3-1-2-4-15(13)19)20-10-12(21-16)7-8-22/h1-6,9,12,21-22H,7-8,10H2
InChIKey
FDKKKEUYONHGCH-UHFFFAOYSA-N
Compound name
2-[7-chloro-5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.0935 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.10078 168.9
[M+Na]+ 341.08272 177.9
[M-H]- 317.08622 171.0
[M+NH4]+ 336.12732 181.0
[M+K]+ 357.05666 174.5
[M+H-H2O]+ 301.09076 160.0
[M+HCOO]- 363.09170 179.7
[M+CH3COO]- 377.10735 178.4
[M+Na-2H]- 339.06817 172.7
[M]+ 318.09295 165.0
[M]- 318.09405 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.