CID 54694615

Nsc85176

Structural Information

Molecular Formula
C13H14O5
SMILES
CC(C)C1=CC=C(C=C1)/C(=C(\C(=O)O)/O)/C(=O)O
InChI
InChI=1S/C13H14O5/c1-7(2)8-3-5-9(6-4-8)10(12(15)16)11(14)13(17)18/h3-7,14H,1-2H3,(H,15,16)(H,17,18)/b11-10-
InChIKey
WMOQTICHUCHXHX-KHPPLWFESA-N
Compound name
(Z)-2-hydroxy-3-(4-propan-2-ylphenyl)but-2-enedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.08412 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.09140 154.6
[M+Na]+ 273.07334 159.2
[M-H]- 249.07684 153.9
[M+NH4]+ 268.11794 169.1
[M+K]+ 289.04728 157.4
[M+H-H2O]+ 233.08138 149.1
[M+HCOO]- 295.08232 170.0
[M+CH3COO]- 309.09797 188.9
[M+Na-2H]- 271.05879 152.4
[M]+ 250.08357 152.6
[M]- 250.08467 152.6
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.