CID 21672

12-methyltetradecanoic acid

Structural Information

Molecular Formula
C15H30O2
SMILES
CCC(C)CCCCCCCCCCC(=O)O
InChI
InChI=1S/C15H30O2/c1-3-14(2)12-10-8-6-4-5-7-9-11-13-15(16)17/h14H,3-13H2,1-2H3,(H,16,17)
InChIKey
XKLJLHAPJBUBNL-UHFFFAOYSA-N
Compound name
12-methyltetradecanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

39
References

1644
Patents

242.22458 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.23186 166.5
[M+Na]+ 265.21380 169.4
[M-H]- 241.21730 163.8
[M+NH4]+ 260.25840 183.4
[M+K]+ 281.18774 167.1
[M+H-H2O]+ 225.22184 160.6
[M+HCOO]- 287.22278 184.5
[M+CH3COO]- 301.23843 196.3
[M+Na-2H]- 263.19925 165.6
[M]+ 242.22403 170.1
[M]- 242.22513 170.1
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