CID 54690964

2-[4-[4-hydroxy-5-(2-isopropylphenyl)sulfanyl-6-oxo-pyran-2-yl]phenoxy]acetonitrile

Structural Information

Molecular Formula
C22H19NO4S
SMILES
CC(C)C1=CC=CC=C1SC2=C(C=C(OC2=O)C3=CC=C(C=C3)OCC#N)O
InChI
InChI=1S/C22H19NO4S/c1-14(2)17-5-3-4-6-20(17)28-21-18(24)13-19(27-22(21)25)15-7-9-16(10-8-15)26-12-11-23/h3-10,13-14,24H,12H2,1-2H3
InChIKey
ABBJHEMXRGXJCM-UHFFFAOYSA-N
Compound name
2-[4-[4-hydroxy-6-oxo-5-(2-propan-2-ylphenyl)sulfanylpyran-2-yl]phenoxy]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.1035 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.11078 200.1
[M+Na]+ 416.09272 210.9
[M-H]- 392.09622 208.0
[M+NH4]+ 411.13732 208.9
[M+K]+ 432.06666 204.9
[M+H-H2O]+ 376.10076 184.9
[M+HCOO]- 438.10170 212.4
[M+CH3COO]- 452.11735 226.9
[M+Na-2H]- 414.07817 198.8
[M]+ 393.10295 200.3
[M]- 393.10405 200.3
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

No patent data available for this compound.