CID 444972

Fumaric acid

Structural Information

Molecular Formula

C₄H₄O₄

SMILES

C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+

InChIKey

VZCYOOQTPOCHFL-OWOJBTEDSA-N

Compound name

(E)-but-2-enedioic acid

Related CIDs

2D Structure

compound 2d structure

11
Annotation Hits: 8005
References: 396155
Patents: 116.010956 Da
Monoisotopic Mass: -0.3
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]+	117.018232	118.8
[M+Na]+	139.000174	126.5
[M-H]-	115.003680	116.8
[M+NH4]+	134.044779	139.8
[M+K]+	154.974114	125.9
[M+H-H2O]+	99.008216	115.0
[M+HCOO]-	161.009157	139.8
[M+CH3COO]-	175.024807	162.1
[M+Na-2H]-	136.985622	123.5
[M]+	116.01040742	117.8
[M]-	116.01150458	117.8

Literature stripe

literature stripe

Patent stripe

patents stripe