CID 5371638

(e)-5-hydroxy-3,4,4-trimethyl-2-hexenoic acid

Structural Information

Molecular Formula
C9H16O3
SMILES
CC(C(C)(C)/C(=C/C(=O)O)/C)O
InChI
InChI=1S/C9H16O3/c1-6(5-8(11)12)9(3,4)7(2)10/h5,7,10H,1-4H3,(H,11,12)/b6-5+
InChIKey
PLYBNANLYJERQJ-AATRIKPKSA-N
Compound name
(E)-5-hydroxy-3,4,4-trimethylhex-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.10994 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.117216 139.2
[M+Na]+ 195.099158 144.8
[M-H]- 171.102664 136.8
[M+NH4]+ 190.143763 158.3
[M+K]+ 211.073098 144.1
[M+H-H2O]+ 155.107200 135.6
[M+HCOO]- 217.108141 155.7
[M+CH3COO]- 231.123791 177.3
[M+Na-2H]- 193.084606 140.8
[M]+ 172.10939142 138.3
[M]- 172.11048858 138.3
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.