CID 137838567

2095411-21-3

Structural Information

Molecular Formula
C16H22O3
SMILES
CC(C)(C)C1=CC(=C(C=O)C=O)C=C(O1)C(C)(C)C
InChI
InChI=1S/C16H22O3/c1-15(2,3)13-7-11(12(9-17)10-18)8-14(19-13)16(4,5)6/h7-10H,1-6H3
InChIKey
XLRORTAZJWVEIQ-UHFFFAOYSA-N
Compound name
2-(2,6-ditert-butylpyran-4-ylidene)propanedial
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.1569 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.164176 159.4
[M+Na]+ 285.146118 166.5
[M-H]- 261.149624 163.8
[M+NH4]+ 280.190723 175.6
[M+K]+ 301.120058 165.5
[M+H-H2O]+ 245.154160 154.5
[M+HCOO]- 307.155101 176.7
[M+CH3COO]- 321.170751 198.3
[M+Na-2H]- 283.131566 163.7
[M]+ 262.15635142 162.4
[M]- 262.15744858 162.4
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.