CID 826096

Methyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoate

Structural Information

Molecular Formula
C13H16O4
SMILES
CC(C)(C1=CC=C(C=C1)C(=O)OC)C(=O)OC
InChI
InChI=1S/C13H16O4/c1-13(2,12(15)17-4)10-7-5-9(6-8-10)11(14)16-3/h5-8H,1-4H3
InChIKey
DFZNMHUGWAFOEO-UHFFFAOYSA-N
Compound name
methyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1
Patents

236.10486 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.11214 151.1
[M+Na]+ 259.09408 158.3
[M-H]- 235.09758 155.0
[M+NH4]+ 254.13868 169.1
[M+K]+ 275.06802 157.9
[M+H-H2O]+ 219.10212 145.5
[M+HCOO]- 281.10306 172.2
[M+CH3COO]- 295.11871 191.6
[M+Na-2H]- 257.07953 155.2
[M]+ 236.10431 155.5
[M]- 236.10541 155.5
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