CID 152458

2-methylicosanoic acid

Structural Information

Molecular Formula
C21H42O2
SMILES
CCCCCCCCCCCCCCCCCCC(C)C(=O)O
InChI
InChI=1S/C21H42O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2)21(22)23/h20H,3-19H2,1-2H3,(H,22,23)
InChIKey
IBZUBRHHBQMYKJ-UHFFFAOYSA-N
Compound name
2-methylicosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

388
Patents

326.31848 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.32576 193.5
[M+Na]+ 349.30770 193.9
[M-H]- 325.31120 189.7
[M+NH4]+ 344.35230 207.0
[M+K]+ 365.28164 190.1
[M+H-H2O]+ 309.31574 186.5
[M+HCOO]- 371.31668 209.5
[M+CH3COO]- 385.33233 214.2
[M+Na-2H]- 347.29315 189.5
[M]+ 326.31793 199.5
[M]- 326.31903 199.5
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