CID 467110

Schembl7338466

Structural Information

Molecular Formula
C19H22N2OS
SMILES
C1CCC2=C(CC1)SC3=NC=C(N23)C(CCC4=CC=CC=C4)O
InChI
InChI=1S/C19H22N2OS/c22-17(12-11-14-7-3-1-4-8-14)16-13-20-19-21(16)15-9-5-2-6-10-18(15)23-19/h1,3-4,7-8,13,17,22H,2,5-6,9-12H2
InChIKey
FHRILERTDTUCED-UHFFFAOYSA-N
Compound name
3-phenyl-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

326.1453 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.15258 179.2
[M+Na]+ 349.13452 185.8
[M-H]- 325.13802 185.4
[M+NH4]+ 344.17912 195.2
[M+K]+ 365.10846 183.3
[M+H-H2O]+ 309.14256 172.7
[M+HCOO]- 371.14350 191.9
[M+CH3COO]- 385.15915 188.8
[M+Na-2H]- 347.11997 177.6
[M]+ 326.14475 178.3
[M]- 326.14585 178.3
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.