CID 3016330

3-methylhexadecanoic acid

Structural Information

Molecular Formula
C17H34O2
SMILES
CCCCCCCCCCCCCC(C)CC(=O)O
InChI
InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(2)15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)
InChIKey
QGVJAWWHMRGCSA-UHFFFAOYSA-N
Compound name
3-methylhexadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

94
Patents

270.2559 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.263176 175.6
[M+Na]+ 293.245118 177.6
[M-H]- 269.248624 172.5
[M+NH4]+ 288.289723 191.3
[M+K]+ 309.219058 174.8
[M+H-H2O]+ 253.253160 169.3
[M+HCOO]- 315.254101 192.9
[M+CH3COO]- 329.269751 202.3
[M+Na-2H]- 291.230566 173.6
[M]+ 270.25535142 180.0
[M]- 270.25644858 180.0
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