CID 2411459

731797-75-4

Structural Information

Molecular Formula
C18H18N2O3S
SMILES
COC1=C(C=C(C=C1)CC2=NC3=C(C4=C(S3)CCC4)C(=O)N2)OC
InChI
InChI=1S/C18H18N2O3S/c1-22-12-7-6-10(8-13(12)23-2)9-15-19-17(21)16-11-4-3-5-14(11)24-18(16)20-15/h6-8H,3-5,9H2,1-2H3,(H,19,20,21)
InChIKey
KSPUHNINEURUJZ-UHFFFAOYSA-N
Compound name
10-[(3,4-dimethoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.10382 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.111096 178.6
[M+Na]+ 365.093038 190.6
[M-H]- 341.096544 185.1
[M+NH4]+ 360.137643 195.9
[M+K]+ 381.066978 184.9
[M+H-H2O]+ 325.101080 172.4
[M+HCOO]- 387.102021 194.8
[M+CH3COO]- 401.117671 190.5
[M+Na-2H]- 363.078486 178.5
[M]+ 342.10327142 186.0
[M]- 342.10436858 186.0
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.