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]+ 343.11110 178.6
[M+Na]+ 365.09304 190.6
[M-H]- 341.09654 185.1
[M+NH4]+ 360.13764 195.9
[M+K]+ 381.06698 184.9
[M+H-H2O]+ 325.10108 172.4
[M+HCOO]- 387.10202 194.8
[M+CH3COO]- 401.11767 190.5
[M+Na-2H]- 363.07849 178.5
[M]+ 342.10327 186.0
[M]- 342.10437 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.