CID 13949543

16400-69-4

Structural Information

Molecular Formula
C8H12O2
SMILES
CCCC1CC=CC(=O)O1
InChI
InChI=1S/C8H12O2/c1-2-4-7-5-3-6-8(9)10-7/h3,6-7H,2,4-5H2,1H3
InChIKey
ZFFLYUGDQAHVSE-UHFFFAOYSA-N
Compound name
2-propyl-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

131
Patents

140.08372 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.09100 127.2
[M+Na]+ 163.07294 134.2
[M-H]- 139.07644 131.3
[M+NH4]+ 158.11754 147.7
[M+K]+ 179.04688 134.5
[M+H-H2O]+ 123.08098 122.0
[M+HCOO]- 185.08192 149.0
[M+CH3COO]- 199.09757 173.2
[M+Na-2H]- 161.05839 134.4
[M]+ 140.08317 127.1
[M]- 140.08427 127.1
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

patents stripe