CID 455700

4ohacph, i-pen deriv.

Structural Information

Molecular Formula
C13H18O4
SMILES
CC(=O)C1=CC(=C(C=C1)O)CC(C(C)(C)O)O
InChI
InChI=1S/C13H18O4/c1-8(14)9-4-5-11(15)10(6-9)7-12(16)13(2,3)17/h4-6,12,15-17H,7H2,1-3H3
InChIKey
MVXOAXKXHPEDBB-UHFFFAOYSA-N
Compound name
1-[3-(2,3-dihydroxy-3-methylbutyl)-4-hydroxyphenyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

238.12051 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.12779 153.6
[M+Na]+ 261.10973 159.8
[M-H]- 237.11323 153.4
[M+NH4]+ 256.15433 169.4
[M+K]+ 277.08367 157.5
[M+H-H2O]+ 221.11777 148.7
[M+HCOO]- 283.11871 169.8
[M+CH3COO]- 297.13436 187.6
[M+Na-2H]- 259.09518 155.3
[M]+ 238.11996 153.4
[M]- 238.12106 153.4
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.