CID 87508980

(z)-14-methyl-6-pentadecenoic acid

Structural Information

Molecular Formula
C16H30O2
SMILES
CC(C)CCCCCC/C=C/CCCCC(=O)O
InChI
InChI=1S/C16H30O2/c1-15(2)13-11-9-7-5-3-4-6-8-10-12-14-16(17)18/h4,6,15H,3,5,7-14H2,1-2H3,(H,17,18)/b6-4+
InChIKey
PLEXOMFVUZNSTQ-GQCTYLIASA-N
Compound name
(E)-14-methylpentadec-6-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

5
Patents

254.22458 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.23186 169.5
[M+Na]+ 277.21380 172.4
[M-H]- 253.21730 166.7
[M+NH4]+ 272.25840 185.9
[M+K]+ 293.18774 169.2
[M+H-H2O]+ 237.22184 163.6
[M+HCOO]- 299.22278 187.4
[M+CH3COO]- 313.23843 197.8
[M+Na-2H]- 275.19925 168.2
[M]+ 254.22403 172.8
[M]- 254.22513 172.8
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