CID 58678636

2-(4-methyloxan-4-yl)acetic acid

Structural Information

Molecular Formula
C8H14O3
SMILES
CC1(CCOCC1)CC(=O)O
InChI
InChI=1S/C8H14O3/c1-8(6-7(9)10)2-4-11-5-3-8/h2-6H2,1H3,(H,9,10)
InChIKey
FWACHPKPHQQULO-UHFFFAOYSA-N
Compound name
2-(4-methyloxan-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

158.0943 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.101576 133.5
[M+Na]+ 181.083518 138.7
[M-H]- 157.087024 135.8
[M+NH4]+ 176.128123 154.0
[M+K]+ 197.057458 139.4
[M+H-H2O]+ 141.091560 129.0
[M+HCOO]- 203.092501 151.4
[M+CH3COO]- 217.108151 172.3
[M+Na-2H]- 179.068966 139.7
[M]+ 158.09375142 130.8
[M]- 158.09484858 130.8
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