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

3
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

literature stripe

Patent stripe

patents stripe