CID 2753367

45022-27-3

Structural Information

Molecular Formula
C8H12O4
SMILES
CC(C)(C)OC(=O)C=CC(=O)O
InChI
InChI=1S/C8H12O4/c1-8(2,3)12-7(11)5-4-6(9)10/h4-5H,1-3H3,(H,9,10)
InChIKey
BAXKSCVINAKVNE-UHFFFAOYSA-N
Compound name
4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1356
Patents

172.07356 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08084 135.7
[M+Na]+ 195.06278 142.8
[M-H]- 171.06628 134.9
[M+NH4]+ 190.10738 155.5
[M+K]+ 211.03672 142.6
[M+H-H2O]+ 155.07082 131.8
[M+HCOO]- 217.07176 155.5
[M+CH3COO]- 231.08741 175.7
[M+Na-2H]- 193.04823 139.7
[M]+ 172.07301 137.6
[M]- 172.07411 137.6
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