CID 21678496

Asperlactone (nist)

Structural Information

Molecular Formula
C9H12O4
SMILES
CC1C(O1)C2=CC(OC2=O)C(C)O
InChI
InChI=1S/C9H12O4/c1-4(10)7-3-6(9(11)13-7)8-5(2)12-8/h3-5,7-8,10H,1-2H3
InChIKey
VMLNPJDEXLLCQG-UHFFFAOYSA-N
Compound name
2-(1-hydroxyethyl)-4-(3-methyloxiran-2-yl)-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

184.07356 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.080836 134.7
[M+Na]+ 207.062778 145.3
[M-H]- 183.066284 143.1
[M+NH4]+ 202.107383 148.8
[M+K]+ 223.036718 144.9
[M+H-H2O]+ 167.070820 129.7
[M+HCOO]- 229.071761 155.0
[M+CH3COO]- 243.087411 183.0
[M+Na-2H]- 205.048226 138.8
[M]+ 184.07301142 140.3
[M]- 184.07410858 140.3
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