CID 5289458

Schembl29941401

Structural Information

Molecular Formula

C₄H₆O₅

SMILES

C(=C(O)O)[C@H](C(=O)O)O

InChI

InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h1-2,5-7H,(H,8,9)/t2-/m1/s1

InChIKey

QFBHYOKSQPPXHZ-UWTATZPHSA-N

Compound name

(2R)-2,4,4-trihydroxybut-3-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 134.02153 Da
Monoisotopic Mass: -0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	135.028806	124.9
[M+Na]+	157.010748	131.0
[M-H]-	133.014254	119.9
[M+NH4]+	152.055353	143.5
[M+K]+	172.984688	130.2
[M+H-H2O]+	117.018790	121.0
[M+HCOO]-	179.019731	141.8
[M+CH3COO]-	193.035381	161.4
[M+Na-2H]-	154.996196	127.0
[M]+	134.02098142	121.5
[M]-	134.02207858	121.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe