CID 17824969

2-(2-methylpropyl)hex-5-enoic acid

Structural Information

Molecular Formula
C10H18O2
SMILES
CC(C)CC(CCC=C)C(=O)O
InChI
InChI=1S/C10H18O2/c1-4-5-6-9(10(11)12)7-8(2)3/h4,8-9H,1,5-7H2,2-3H3,(H,11,12)
InChIKey
GKIOPTBQHQARRY-UHFFFAOYSA-N
Compound name
2-(2-methylpropyl)hex-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

170.13068 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.137956 141.7
[M+Na]+ 193.119898 146.8
[M-H]- 169.123404 140.2
[M+NH4]+ 188.164503 161.4
[M+K]+ 209.093838 145.7
[M+H-H2O]+ 153.127940 137.0
[M+HCOO]- 215.128881 160.6
[M+CH3COO]- 229.144531 181.3
[M+Na-2H]- 191.105346 142.4
[M]+ 170.13013142 142.1
[M]- 170.13122858 142.1
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

patents stripe