CID 15680403

50592-83-1

Structural Information

Molecular Formula
C9H16O2
SMILES
CC(C)(CCCC=C)C(=O)O
InChI
InChI=1S/C9H16O2/c1-4-5-6-7-9(2,3)8(10)11/h4H,1,5-7H2,2-3H3,(H,10,11)
InChIKey
MAJUYBYWDDTLMO-UHFFFAOYSA-N
Compound name
2,2-dimethylhept-6-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

156.11504 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.122316 136.1
[M+Na]+ 179.104258 142.5
[M-H]- 155.107764 134.9
[M+NH4]+ 174.148863 156.6
[M+K]+ 195.078198 141.2
[M+H-H2O]+ 139.112300 132.2
[M+HCOO]- 201.113241 155.8
[M+CH3COO]- 215.128891 176.8
[M+Na-2H]- 177.089706 140.6
[M]+ 156.11449142 137.0
[M]- 156.11558858 137.0
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