CID 54692336

Schembl4749960

Structural Information

Molecular Formula
C18H18ClN3O3
SMILES
CN1CCC2=C(C1=O)C(=C3N2CCN(C3=O)CC4=CC(=CC=C4)Cl)O
InChI
InChI=1S/C18H18ClN3O3/c1-20-6-5-13-14(17(20)24)16(23)15-18(25)21(7-8-22(13)15)10-11-3-2-4-12(19)9-11/h2-4,9,23H,5-8,10H2,1H3
InChIKey
IUAINYPJJRUQHD-UHFFFAOYSA-N
Compound name
11-[(3-chlorophenyl)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

359.10367 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.11095 185.8
[M+Na]+ 382.09289 195.8
[M-H]- 358.09639 189.0
[M+NH4]+ 377.13749 198.8
[M+K]+ 398.06683 188.6
[M+H-H2O]+ 342.10093 176.9
[M+HCOO]- 404.10187 193.7
[M+CH3COO]- 418.11752 194.9
[M+Na-2H]- 380.07834 184.6
[M]+ 359.10312 186.1
[M]- 359.10422 186.1
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