CID 54681436

Bdbm2501

Structural Information

Molecular Formula
C23H24O3S
SMILES
CC(C)CC(C1=C(C=C(OC1=O)C2=CC=CC=C2)O)SCC3=CC=CC=C3
InChI
InChI=1S/C23H24O3S/c1-16(2)13-21(27-15-17-9-5-3-6-10-17)22-19(24)14-20(26-23(22)25)18-11-7-4-8-12-18/h3-12,14,16,21,24H,13,15H2,1-2H3
InChIKey
PIVCSFQAABPVOR-UHFFFAOYSA-N
Compound name
3-(1-benzylsulfanyl-3-methylbutyl)-4-hydroxy-6-phenylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

16
Patents

380.14462 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.15190 191.4
[M+Na]+ 403.13384 197.4
[M-H]- 379.13734 200.2
[M+NH4]+ 398.17844 201.4
[M+K]+ 419.10778 192.6
[M+H-H2O]+ 363.14188 182.3
[M+HCOO]- 425.14282 205.5
[M+CH3COO]- 439.15847 216.6
[M+Na-2H]- 401.11929 190.6
[M]+ 380.14407 195.3
[M]- 380.14517 195.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe