CID 465959

Chembl335822

Structural Information

Molecular Formula
C20H11Cl2N3O
SMILES
C1C2=C3C4=C(C(=CC=C4)Cl)NC3=C5C(=C2C(=O)N1)C6=C(N5)C(=CC=C6)Cl
InChI
InChI=1S/C20H11Cl2N3O/c21-11-5-1-3-8-13-10-7-23-20(26)15(10)14-9-4-2-6-12(22)17(9)25-19(14)18(13)24-16(8)11/h1-6,24-25H,7H2,(H,23,26)
InChIKey
DXQUFHKBMSFBNT-UHFFFAOYSA-N
Compound name
5,21-dichloro-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaen-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

379.02792 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.03520 186.3
[M+Na]+ 402.01714 202.7
[M-H]- 378.02064 189.4
[M+NH4]+ 397.06174 204.8
[M+K]+ 417.99108 191.6
[M+H-H2O]+ 362.02518 180.5
[M+HCOO]- 424.02612 193.3
[M+CH3COO]- 438.04177 197.0
[M+Na-2H]- 400.00259 187.1
[M]+ 379.02737 192.6
[M]- 379.02847 192.6
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.