CID 16727599

[methoxy(methyl)[?]yl] 2-phenylsulfanylacetate

Structural Information

Molecular Formula
C21H18N2O3S
SMILES
CN1C=CC2=NC=CC3=CC(=C(C1=C32)OC(=O)CSC4=CC=CC=C4)OC
InChI
InChI=1S/C21H18N2O3S/c1-23-11-9-16-19-14(8-10-22-16)12-17(25-2)21(20(19)23)26-18(24)13-27-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3
InChIKey
JAHPDRFPDJSDTP-UHFFFAOYSA-N
Compound name
(11-methoxy-2-methyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-12-yl) 2-phenylsulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

378.10382 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.11110 188.8
[M+Na]+ 401.09304 197.0
[M-H]- 377.09654 193.5
[M+NH4]+ 396.13764 200.5
[M+K]+ 417.06698 191.5
[M+H-H2O]+ 361.10108 178.7
[M+HCOO]- 423.10202 200.9
[M+CH3COO]- 437.11767 198.1
[M+Na-2H]- 399.07849 192.8
[M]+ 378.10327 195.6
[M]- 378.10437 195.6
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

No patent data available for this compound.