CID 11594149

Scleropyric acid

Structural Information

Molecular Formula

C₁₇H₂₈O₂

SMILES

C=CCCC#CCCCCCCCCCCC(=O)O

InChI

InChI=1S/C17H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2H,1,3-4,7-16H2,(H,18,19)

InChIKey

PZTFGAULNIGNTB-UHFFFAOYSA-N

Compound name

heptadec-16-en-12-ynoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 264.20892 Da
Monoisotopic Mass: 6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	265.21620	164.9
[M+Na]+	287.19814	170.6
[M-H]-	263.20164	162.0
[M+NH4]+	282.24274	179.3
[M+K]+	303.17208	165.8
[M+H-H2O]+	247.20618	153.2
[M+HCOO]-	309.20712	178.6
[M+CH3COO]-	323.22277	204.0
[M+Na-2H]-	285.18359	164.6
[M]+	264.20837	163.0
[M]-	264.20947	163.0

Literature stripe

literature stripe

Patent stripe

patents stripe