CID 131736

76988-39-1

Structural Information

Molecular Formula
C18H11Cl2N3
SMILES
C1C2=CN=CN=C2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4Cl
InChI
InChI=1S/C18H11Cl2N3/c19-12-5-6-13-15(7-12)18(14-3-1-2-4-16(14)20)22-9-11-8-21-10-23-17(11)13/h1-8,10H,9H2
InChIKey
CLYXKIKVKJZIOF-UHFFFAOYSA-N
Compound name
9-chloro-7-(2-chlorophenyl)-5H-pyrimido[5,4-d][2]benzazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

108
Patents

339.033 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.04028 174.5
[M+Na]+ 362.02222 187.7
[M-H]- 338.02572 179.1
[M+NH4]+ 357.06682 187.2
[M+K]+ 377.99616 183.1
[M+H-H2O]+ 322.03026 164.0
[M+HCOO]- 384.03120 183.5
[M+CH3COO]- 398.04685 185.0
[M+Na-2H]- 360.00767 181.8
[M]+ 339.03245 175.6
[M]- 339.03355 175.6
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