CID 65445

Elfazepam

Structural Information

Molecular Formula
C19H18ClFN2O3S
SMILES
CCS(=O)(=O)CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F
InChI
InChI=1S/C19H18ClFN2O3S/c1-2-27(25,26)10-9-23-17-8-7-13(20)11-15(17)19(22-12-18(23)24)14-5-3-4-6-16(14)21/h3-8,11H,2,9-10,12H2,1H3
InChIKey
BSPSXMXQKZZNFP-UHFFFAOYSA-N
Compound name
7-chloro-1-(2-ethylsulfonylethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

203
Patents

408.07108 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.078356 190.2
[M+Na]+ 431.060298 199.9
[M-H]- 407.063804 195.2
[M+NH4]+ 426.104903 200.5
[M+K]+ 447.034238 198.1
[M+H-H2O]+ 391.068340 181.2
[M+HCOO]- 453.069281 197.6
[M+CH3COO]- 467.084931 219.7
[M+Na-2H]- 429.045746 191.4
[M]+ 408.07053142 192.7
[M]- 408.07162858 192.7
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