CID 53506

76458-47-4

Structural Information

Molecular Formula
C17H16ClN3O
SMILES
CN(C)C1=NC2=C(C=C(C=C2)Cl)C(=NC1O)C3=CC=CC=C3
InChI
InChI=1S/C17H16ClN3O/c1-21(2)16-17(22)20-15(11-6-4-3-5-7-11)13-10-12(18)8-9-14(13)19-16/h3-10,17,22H,1-2H3
InChIKey
PTHJLUZPRXMVTP-UHFFFAOYSA-N
Compound name
7-chloro-2-(dimethylamino)-5-phenyl-3H-1,4-benzodiazepin-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.09818 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.105456 171.0
[M+Na]+ 336.087398 180.8
[M-H]- 312.090904 177.5
[M+NH4]+ 331.132003 184.5
[M+K]+ 352.061338 180.0
[M+H-H2O]+ 296.095440 162.3
[M+HCOO]- 358.096381 187.0
[M+CH3COO]- 372.112031 182.2
[M+Na-2H]- 334.072846 176.4
[M]+ 313.09763142 171.7
[M]- 313.09872858 171.7
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.