CID 13010745

2-tert-butylpent-4-enoic acid

Structural Information

Molecular Formula
C9H16O2
SMILES
CC(C)(C)C(CC=C)C(=O)O
InChI
InChI=1S/C9H16O2/c1-5-6-7(8(10)11)9(2,3)4/h5,7H,1,6H2,2-4H3,(H,10,11)
InChIKey
ISDQHACGSZQURY-UHFFFAOYSA-N
Compound name
2-tert-butylpent-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

156.11504 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.12232 135.8
[M+Na]+ 179.10426 142.1
[M-H]- 155.10776 134.8
[M+NH4]+ 174.14886 156.4
[M+K]+ 195.07820 141.3
[M+H-H2O]+ 139.11230 132.1
[M+HCOO]- 201.11324 154.6
[M+CH3COO]- 215.12889 176.9
[M+Na-2H]- 177.08971 139.2
[M]+ 156.11449 136.0
[M]- 156.11559 136.0
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