CID 170397

2-octyldodecanoic acid

Structural Information

Molecular Formula
C20H40O2
SMILES
CCCCCCCCCCC(CCCCCCCC)C(=O)O
InChI
InChI=1S/C20H40O2/c1-3-5-7-9-11-12-14-16-18-19(20(21)22)17-15-13-10-8-6-4-2/h19H,3-18H2,1-2H3,(H,21,22)
InChIKey
KUIYXYIWGVFQPD-UHFFFAOYSA-N
Compound name
2-octyldodecanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1312
Patents

312.30283 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.31011 186.0
[M+Na]+ 335.29205 192.6
[M+NH4]+ 330.33665 191.0
[M+K]+ 351.26599 185.2
[M-H]- 311.29555 183.8
[M+Na-2H]- 333.27750 185.1
[M]+ 312.30228 185.9
[M]- 312.30338 185.9
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