CID 467111

Schembl7338349

Structural Information

Molecular Formula
C20H24N2OS
SMILES
C1CCCC2=C(CC1)N3C(=CN=C3S2)C(CCC4=CC=CC=C4)O
InChI
InChI=1S/C20H24N2OS/c23-18(13-12-15-8-4-3-5-9-15)17-14-21-20-22(17)16-10-6-1-2-7-11-19(16)24-20/h3-5,8-9,14,18,23H,1-2,6-7,10-13H2
InChIKey
OSQOQGRWBMQFTJ-UHFFFAOYSA-N
Compound name
3-phenyl-1-(7-thia-2,5-diazatricyclo[6.6.0.02,6]tetradeca-1(8),3,5-trien-3-yl)propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

340.16095 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.16823 176.3
[M+Na]+ 363.15017 181.1
[M-H]- 339.15367 178.6
[M+NH4]+ 358.19477 183.7
[M+K]+ 379.12411 179.4
[M+H-H2O]+ 323.15821 171.8
[M+HCOO]- 385.15915 181.5
[M+CH3COO]- 399.17480 179.6
[M+Na-2H]- 361.13562 172.7
[M]+ 340.16040 176.5
[M]- 340.16150 176.5
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.