CID 83816370

1439896-77-1

Structural Information

Molecular Formula
C9H16O3
SMILES
CCC1(CCOCC1)CC(=O)O
InChI
InChI=1S/C9H16O3/c1-2-9(7-8(10)11)3-5-12-6-4-9/h2-7H2,1H3,(H,10,11)
InChIKey
RLCBBLMWDAUQQL-UHFFFAOYSA-N
Compound name
2-(4-ethyloxan-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.10994 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.11722 138.1
[M+Na]+ 195.09916 142.9
[M-H]- 171.10266 140.2
[M+NH4]+ 190.14376 158.0
[M+K]+ 211.07310 143.4
[M+H-H2O]+ 155.10720 133.4
[M+HCOO]- 217.10814 155.7
[M+CH3COO]- 231.12379 175.4
[M+Na-2H]- 193.08461 143.8
[M]+ 172.10939 135.8
[M]- 172.11049 135.8
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

No patent data available for this compound.