CID 467123

Schembl7329785

Structural Information

Molecular Formula
C20H24N2O2S
SMILES
COC1=CC=C(C=C1)CCC(C2=CN=C3N2C4=C(S3)CCCCC4)O
InChI
InChI=1S/C20H24N2O2S/c1-24-15-10-7-14(8-11-15)9-12-18(23)17-13-21-20-22(17)16-5-3-2-4-6-19(16)25-20/h7-8,10-11,13,18,23H,2-6,9,12H2,1H3
InChIKey
NXPWPODURZFNBQ-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-1-(7-thia-2,5-diazatricyclo[6.5.0.02,6]trideca-1(8),3,5-trien-3-yl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

356.15585 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.16313 186.7
[M+Na]+ 379.14507 193.4
[M-H]- 355.14857 193.1
[M+NH4]+ 374.18967 201.8
[M+K]+ 395.11901 191.5
[M+H-H2O]+ 339.15311 180.2
[M+HCOO]- 401.15405 199.2
[M+CH3COO]- 415.16970 196.0
[M+Na-2H]- 377.13052 184.3
[M]+ 356.15530 187.8
[M]- 356.15640 187.8
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.