CID 467124

Schembl7336325

Structural Information

Molecular Formula
C23H24N2OS
SMILES
C1CCC2=C(CC1)SC3=NC=C(N23)C(CCC4=CC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C23H24N2OS/c26-21(13-11-16-10-12-17-6-4-5-7-18(17)14-16)20-15-24-23-25(20)19-8-2-1-3-9-22(19)27-23/h4-7,10,12,14-15,21,26H,1-3,8-9,11,13H2
InChIKey
HVSXLZQYIUCKJN-UHFFFAOYSA-N
Compound name
3-naphthalen-2-yl-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

376.16095 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.16823 192.9
[M+Na]+ 399.15017 201.2
[M-H]- 375.15367 200.6
[M+NH4]+ 394.19477 208.3
[M+K]+ 415.12411 197.2
[M+H-H2O]+ 359.15821 186.9
[M+HCOO]- 421.15915 205.6
[M+CH3COO]- 435.17480 202.3
[M+Na-2H]- 397.13562 192.3
[M]+ 376.16040 194.0
[M]- 376.16150 194.0
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.