CID 36582

Id 622

Structural Information

Molecular Formula
C18H16ClFN2O3S
SMILES
CS(=O)(=O)CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3F
InChI
InChI=1S/C18H16ClFN2O3S/c1-26(24,25)9-8-22-16-7-6-12(19)10-14(16)18(21-11-17(22)23)13-4-2-3-5-15(13)20/h2-7,10H,8-9,11H2,1H3
InChIKey
JHSVIYYVRLIPDK-UHFFFAOYSA-N
Compound name
7-chloro-5-(2-fluorophenyl)-1-(2-methylsulfonylethyl)-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

394.05542 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.06270 186.0
[M+Na]+ 417.04464 196.1
[M-H]- 393.04814 191.1
[M+NH4]+ 412.08924 196.8
[M+K]+ 433.01858 194.5
[M+H-H2O]+ 377.05268 177.2
[M+HCOO]- 439.05362 193.7
[M+CH3COO]- 453.06927 217.0
[M+Na-2H]- 415.03009 187.6
[M]+ 394.05487 188.2
[M]- 394.05597 188.2
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

patents stripe