CID 19373298

2-methylhept-6-ynoic acid

Structural Information

Molecular Formula
C8H12O2
SMILES
CC(CCCC#C)C(=O)O
InChI
InChI=1S/C8H12O2/c1-3-4-5-6-7(2)8(9)10/h1,7H,4-6H2,2H3,(H,9,10)
InChIKey
JKTKVRLSRUVXRN-UHFFFAOYSA-N
Compound name
2-methylhept-6-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

140.08372 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.09100 130.3
[M+Na]+ 163.07294 138.8
[M-H]- 139.07644 128.9
[M+NH4]+ 158.11754 149.1
[M+K]+ 179.04688 137.1
[M+H-H2O]+ 123.08098 120.1
[M+HCOO]- 185.08192 145.6
[M+CH3COO]- 199.09757 182.5
[M+Na-2H]- 161.05839 133.1
[M]+ 140.08317 125.6
[M]- 140.08427 125.6
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.