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 173.3
[M+Na]+ 348.08740 184.0
[M-H]- 324.09090 182.2
[M+NH4]+ 343.13200 181.5
[M+K]+ 364.06134 181.3
[M+H-H2O]+ 308.09544 164.2
[M+HCOO]- 370.09638 190.6
[M+CH3COO]- 384.11203 183.8
[M+Na-2H]- 346.07285 178.9
[M]+ 325.09763 174.6
[M]- 325.09873 174.6
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.