CID 135626374

Schembl10371379

Structural Information

Molecular Formula
C18H12ClN3
SMILES
C1=CC=C2C(=C1)C(=NC3=C(N2)N=CC=C3)C4=CC=CC=C4Cl
InChI
InChI=1S/C18H12ClN3/c19-14-8-3-1-6-12(14)17-13-7-2-4-9-15(13)22-18-16(21-17)10-5-11-20-18/h1-11H,(H,20,22)
InChIKey
DXRQKSAKFSJTMU-UHFFFAOYSA-N
Compound name
6-(2-chlorophenyl)-11H-pyrido[2,3-b][1,4]benzodiazepine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

9
Patents

305.07196 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.07924 169.9
[M+Na]+ 328.06118 180.9
[M-H]- 304.06468 174.1
[M+NH4]+ 323.10578 182.4
[M+K]+ 344.03512 176.2
[M+H-H2O]+ 288.06922 160.2
[M+HCOO]- 350.07016 182.3
[M+CH3COO]- 364.08581 180.1
[M+Na-2H]- 326.04663 178.3
[M]+ 305.07141 167.9
[M]- 305.07251 167.9
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

patents stripe