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

2
References

889
Patents

268.24023 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.247506 173.4
[M+Na]+ 291.229448 176.1
[M-H]- 267.232954 170.3
[M+NH4]+ 286.274053 189.3
[M+K]+ 307.203388 172.2
[M+H-H2O]+ 251.237490 167.2
[M+HCOO]- 313.238431 192.0
[M+CH3COO]- 327.254081 200.0
[M+Na-2H]- 289.214896 172.9
[M]+ 268.23968142 177.7
[M]- 268.24077858 177.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.