CID 13010746

2-(prop-2-en-1-yl)heptanoicacid

Structural Information

Molecular Formula
C10H18O2
SMILES
CCCCCC(CC=C)C(=O)O
InChI
InChI=1S/C10H18O2/c1-3-5-6-8-9(7-4-2)10(11)12/h4,9H,2-3,5-8H2,1H3,(H,11,12)
InChIKey
QAIVQQGFMWYZCC-UHFFFAOYSA-N
Compound name
2-prop-2-enylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

459
Patents

170.13068 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.13796 141.7
[M+Na]+ 193.11990 147.0
[M-H]- 169.12340 140.0
[M+NH4]+ 188.16450 161.4
[M+K]+ 209.09384 145.4
[M+H-H2O]+ 153.12794 136.9
[M+HCOO]- 215.12888 161.6
[M+CH3COO]- 229.14453 180.4
[M+Na-2H]- 191.10535 143.6
[M]+ 170.13013 142.8
[M]- 170.13123 142.8
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.