CID 54692335

Schembl4745304

Structural Information

Molecular Formula
C18H17Cl2N3O3
SMILES
CN1CCC2=C(C1=O)C(=C3N2CCN(C3=O)CC4=CC(=C(C=C4)Cl)Cl)O
InChI
InChI=1S/C18H17Cl2N3O3/c1-21-5-4-13-14(17(21)25)16(24)15-18(26)22(6-7-23(13)15)9-10-2-3-11(19)12(20)8-10/h2-3,8,24H,4-7,9H2,1H3
InChIKey
SQSGGWGZQQYCON-UHFFFAOYSA-N
Compound name
11-[(3,4-dichlorophenyl)methyl]-8-hydroxy-5-methyl-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),8-diene-6,10-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

393.0647 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.07198 191.8
[M+Na]+ 416.05392 202.8
[M-H]- 392.05742 194.5
[M+NH4]+ 411.09852 204.1
[M+K]+ 432.02786 195.0
[M+H-H2O]+ 376.06196 183.4
[M+HCOO]- 438.06290 194.6
[M+CH3COO]- 452.07855 200.4
[M+Na-2H]- 414.03937 189.1
[M]+ 393.06415 193.6
[M]- 393.06525 193.6
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

patents stripe