CID 19742

3h-1,4-benzodiazepine, 7-chloro-2-(cyclopropylamino)-5-phenyl-, 4-oxide

Structural Information

Molecular Formula
C18H16ClN3O
SMILES
C1CC1N=C2CN(C(=C3C=C(C=CC3=N2)Cl)C4=CC=CC=C4)O
InChI
InChI=1S/C18H16ClN3O/c19-13-6-9-16-15(10-13)18(12-4-2-1-3-5-12)22(23)11-17(21-16)20-14-7-8-14/h1-6,9-10,14,23H,7-8,11H2
InChIKey
QECSPPXFEOFBEI-UHFFFAOYSA-N
Compound name
7-chloro-N-cyclopropyl-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.09818 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.10546 175.5
[M+Na]+ 348.08740 191.5
[M+NH4]+ 343.13200 183.9
[M+K]+ 364.06134 184.7
[M-H]- 324.09090 187.2
[M+Na-2H]- 346.07285 186.8
[M]+ 325.09763 182.6
[M]- 325.09873 182.6
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.