CID 13929101

21797-56-8

Structural Information

Molecular Formula
C8H14O2
SMILES
C/C(=C\C(=O)O)/C(C)(C)C
InChI
InChI=1S/C8H14O2/c1-6(5-7(9)10)8(2,3)4/h5H,1-4H3,(H,9,10)/b6-5+
InChIKey
NFLSFCFOAOZXFO-AATRIKPKSA-N
Compound name
(E)-3,4,4-trimethylpent-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

142.09938 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.10666 131.2
[M+Na]+ 165.08860 138.1
[M-H]- 141.09210 130.5
[M+NH4]+ 160.13320 152.5
[M+K]+ 181.06254 137.5
[M+H-H2O]+ 125.09664 127.8
[M+HCOO]- 187.09758 150.4
[M+CH3COO]- 201.11323 173.2
[M+Na-2H]- 163.07405 135.1
[M]+ 142.09883 131.0
[M]- 142.09993 131.0
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