CID 171119182

Adiantic acid

Structural Information

Molecular Formula
C18H32O2
SMILES
CCCCCCCC[C@H]\1C/C1=C\CCCCCC(=O)O
InChI
InChI=1S/C18H32O2/c1-2-3-4-5-6-9-12-16-15-17(16)13-10-7-8-11-14-18(19)20/h13,16H,2-12,14-15H2,1H3,(H,19,20)/b17-13+/t16-/m0/s1
InChIKey
YFYDVMOBIGLYSP-YKBBIGDRSA-N
Compound name
(7E)-7-[(2S)-2-octylcyclopropylidene]heptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.24023 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.24751 171.1
[M+Na]+ 303.22945 176.3
[M-H]- 279.23295 172.8
[M+NH4]+ 298.27405 182.2
[M+K]+ 319.20339 170.9
[M+H-H2O]+ 263.23749 164.2
[M+HCOO]- 325.23843 189.9
[M+CH3COO]- 339.25408 204.9
[M+Na-2H]- 301.21490 170.5
[M]+ 280.23968 177.3
[M]- 280.24078 177.3
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.