CID 5312440

9e-heptadecenoic acid

Structural Information

Molecular Formula
C17H32O2
SMILES
CCCCCCC/C=C/CCCCCCCC(=O)O
InChI
InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h8-9H,2-7,10-16H2,1H3,(H,18,19)/b9-8+
InChIKey
QSBYPNXLFMSGKH-CMDGGOBGSA-N
Compound name
(E)-heptadec-9-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

300
Patents

268.24023 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.24751 172.1
[M+Na]+ 291.22945 179.7
[M+NH4]+ 286.27405 177.5
[M+K]+ 307.20339 172.1
[M-H]- 267.23295 170.0
[M+Na-2H]- 289.21490 172.2
[M]+ 268.23968 172.2
[M]- 268.24078 172.2
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