CID 381492

Nsc668177

Structural Information

Molecular Formula
C13H18O4
SMILES
C=CCC1(CC=CCC12OCCO2)CC(=O)O
InChI
InChI=1S/C13H18O4/c1-2-5-12(10-11(14)15)6-3-4-7-13(12)16-8-9-17-13/h2-4H,1,5-10H2,(H,14,15)
InChIKey
MBAALWXPTJPGDN-UHFFFAOYSA-N
Compound name
2-(6-prop-2-enyl-1,4-dioxaspiro[4.5]dec-8-en-6-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.12051 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.12779 153.4
[M+Na]+ 261.10973 158.7
[M-H]- 237.11323 158.2
[M+NH4]+ 256.15433 173.2
[M+K]+ 277.08367 158.6
[M+H-H2O]+ 221.11777 149.0
[M+HCOO]- 283.11871 169.8
[M+CH3COO]- 297.13436 185.1
[M+Na-2H]- 259.09518 158.8
[M]+ 238.11996 151.8
[M]- 238.12106 151.8
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.