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]+ 263.16418 159.4
[M+Na]+ 285.14612 166.5
[M-H]- 261.14962 163.8
[M+NH4]+ 280.19072 175.6
[M+K]+ 301.12006 165.5
[M+H-H2O]+ 245.15416 154.5
[M+HCOO]- 307.15510 176.7
[M+CH3COO]- 321.17075 198.3
[M+Na-2H]- 283.13157 163.7
[M]+ 262.15635 162.4
[M]- 262.15745 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.