CID 5282693

3-methyl-pentadecanoic acid

Structural Information

Molecular Formula
C16H32O2
SMILES
CCCCCCCCCCCCC(C)CC(=O)O
InChI
InChI=1S/C16H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-15(2)14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18)
InChIKey
RCLBZEBFPBWRIH-UHFFFAOYSA-N
Compound name
3-methylpentadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

256.24023 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.24751 171.0
[M+Na]+ 279.22945 173.5
[M-H]- 255.23295 168.2
[M+NH4]+ 274.27405 187.3
[M+K]+ 295.20339 171.0
[M+H-H2O]+ 239.23749 165.0
[M+HCOO]- 301.23843 188.7
[M+CH3COO]- 315.25408 199.3
[M+Na-2H]- 277.21490 169.6
[M]+ 256.23968 175.1
[M]- 256.24078 175.1
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