CID 2712

Dtxsid40861935

Structural Information

Molecular Formula
C16H14ClN3O
SMILES
CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O
InChI
InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9,21H,10H2,1H3
InChIKey
BUCORZSTKDOEKQ-UHFFFAOYSA-N
Compound name
7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

4002
References

43981
Patents

299.08255 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.08983 167.5
[M+Na]+ 322.07177 178.2
[M-H]- 298.07527 174.0
[M+NH4]+ 317.11637 181.5
[M+K]+ 338.04571 176.4
[M+H-H2O]+ 282.07981 158.7
[M+HCOO]- 344.08075 184.8
[M+CH3COO]- 358.09640 179.1
[M+Na-2H]- 320.05722 174.2
[M]+ 299.08200 167.6
[M]- 299.08310 167.6
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