CID 54678192

Nsc699057

Structural Information

Molecular Formula
C24H24O4S
SMILES
CC(C)(C)C1=C(C=CC(=C1)OCC=C)SC2=C(C=C(OC2=O)C3=CC=CC=C3)O
InChI
InChI=1S/C24H24O4S/c1-5-13-27-17-11-12-21(18(14-17)24(2,3)4)29-22-19(25)15-20(28-23(22)26)16-9-7-6-8-10-16/h5-12,14-15,25H,1,13H2,2-4H3
InChIKey
COZPCACBYVOMOC-UHFFFAOYSA-N
Compound name
3-(2-tert-butyl-4-prop-2-enoxyphenyl)sulfanyl-4-hydroxy-6-phenylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

408.13953 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.14681 198.9
[M+Na]+ 431.12875 207.2
[M-H]- 407.13225 208.5
[M+NH4]+ 426.17335 208.4
[M+K]+ 447.10269 202.0
[M+H-H2O]+ 391.13679 189.9
[M+HCOO]- 453.13773 213.5
[M+CH3COO]- 467.15338 221.6
[M+Na-2H]- 429.11420 199.5
[M]+ 408.13898 205.2
[M]- 408.14008 205.2
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