CID 3042628

60121-33-7

Structural Information

Molecular Formula
C18H19NO2S
SMILES
CC1=CC(=C(C=C1)O)C2(N(C(=O)CS2)CC3=CC=CC=C3)C
InChI
InChI=1S/C18H19NO2S/c1-13-8-9-16(20)15(10-13)18(2)19(17(21)12-22-18)11-14-6-4-3-5-7-14/h3-10,20H,11-12H2,1-2H3
InChIKey
QZHCVVSINFYMLU-UHFFFAOYSA-N
Compound name
3-benzyl-2-(2-hydroxy-5-methylphenyl)-2-methyl-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.11365 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.120926 172.1
[M+Na]+ 336.102868 181.1
[M-H]- 312.106374 180.0
[M+NH4]+ 331.147473 189.4
[M+K]+ 352.076808 175.3
[M+H-H2O]+ 296.110910 165.0
[M+HCOO]- 358.111851 187.5
[M+CH3COO]- 372.127501 183.5
[M+Na-2H]- 334.088316 171.4
[M]+ 313.11310142 173.3
[M]- 313.11419858 173.3
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.