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

4
Patents

340.16095 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.168226 176.3
[M+Na]+ 363.150168 181.1
[M-H]- 339.153674 178.6
[M+NH4]+ 358.194773 183.7
[M+K]+ 379.124108 179.4
[M+H-H2O]+ 323.158210 171.8
[M+HCOO]- 385.159151 181.5
[M+CH3COO]- 399.174801 179.6
[M+Na-2H]- 361.135616 172.7
[M]+ 340.16040142 176.5
[M]- 340.16149858 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

patents stripe