CID 5280533

2-isopropylmaleic acid

Structural Information

Molecular Formula

C₇H₁₀O₄

SMILES

CC(C)/C(=C/C(=O)O)/C(=O)O

InChI

InChI=1S/C7H10O4/c1-4(2)5(7(10)11)3-6(8)9/h3-4H,1-2H3,(H,8,9)(H,10,11)/b5-3-

InChIKey

NJMGRJLQRLFQQX-HYXAFXHYSA-N

Compound name

(Z)-2-propan-2-ylbut-2-enedioic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 1255
Patents: 158.0579 Da
Monoisotopic Mass: 0.7
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]+	159.065176	132.5
[M+Na]+	181.047118	138.5
[M-H]-	157.050624	130.2
[M+NH4]+	176.091723	151.7
[M+K]+	197.021058	138.2
[M+H-H2O]+	141.055160	128.4
[M+HCOO]-	203.056101	150.6
[M+CH3COO]-	217.071751	173.2
[M+Na-2H]-	179.032566	133.1
[M]+	158.05735142	131.4
[M]-	158.05844858	131.4

Literature stripe

literature stripe

Patent stripe

patents stripe