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

448
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

literature stripe

Patent stripe

patents stripe