CID 40391

Pinazepam

Structural Information

Molecular Formula
C18H13ClN2O
SMILES
C#CCN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3
InChI
InChI=1S/C18H13ClN2O/c1-2-10-21-16-9-8-14(19)11-15(16)18(20-12-17(21)22)13-6-4-3-5-7-13/h1,3-9,11H,10,12H2
InChIKey
MFZOSKPPVCIFMT-UHFFFAOYSA-N
Compound name
7-chloro-5-phenyl-1-prop-2-ynyl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

31
References

3294
Patents

308.07166 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.07894 170.4
[M+Na]+ 331.06088 184.7
[M+NH4]+ 326.10548 174.9
[M+K]+ 347.03482 174.2
[M-H]- 307.06438 166.7
[M+Na-2H]- 329.04633 175.2
[M]+ 308.07111 171.1
[M]- 308.07221 171.1
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