CID 467136

Schembl7337801

Structural Information

Molecular Formula
C21H26N2OS
SMILES
C1CCC2=C(CC1)SC3=NC=C(N23)C(CCCCC4=CC=CC=C4)O
InChI
InChI=1S/C21H26N2OS/c24-19(13-8-7-11-16-9-3-1-4-10-16)18-15-22-21-23(18)17-12-5-2-6-14-20(17)25-21/h1,3-4,9-10,15,19,24H,2,5-8,11-14H2
InChIKey
JBTNXVAIJSEVIS-UHFFFAOYSA-N
Compound name
5-phenyl-1-(7-thia-2,5-diazatricyclo[6.5.0.02,6]trideca-1(8),3,5-trien-3-yl)pentan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

354.17657 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.18385 187.5
[M+Na]+ 377.16579 193.3
[M-H]- 353.16929 193.4
[M+NH4]+ 372.21039 202.5
[M+K]+ 393.13973 190.4
[M+H-H2O]+ 337.17383 180.6
[M+HCOO]- 399.17477 199.6
[M+CH3COO]- 413.19042 196.3
[M+Na-2H]- 375.15124 185.0
[M]+ 354.17602 187.2
[M]- 354.17712 187.2
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