CID 122733

Nsc237001

Structural Information

Molecular Formula
C9H10O4
SMILES
CC12C(C(=C)C(=O)C1(O2)C)C(=O)O
InChI
InChI=1S/C9H10O4/c1-4-5(7(11)12)8(2)9(3,13-8)6(4)10/h5H,1H2,2-3H3,(H,11,12)
InChIKey
HBECYYFDLZZMPL-UHFFFAOYSA-N
Compound name
1,5-dimethyl-3-methylidene-4-oxo-6-oxabicyclo[3.1.0]hexane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

25
References

140
Patents

182.0579 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.065176 134.4
[M+Na]+ 205.047118 146.9
[M-H]- 181.050624 140.2
[M+NH4]+ 200.091723 154.5
[M+K]+ 221.021058 145.5
[M+H-H2O]+ 165.055160 132.9
[M+HCOO]- 227.056101 153.1
[M+CH3COO]- 241.071751 182.3
[M+Na-2H]- 203.032566 140.7
[M]+ 182.05735142 140.2
[M]- 182.05844858 140.2
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