CID 637090

Crotonic acid

Structural Information

Molecular Formula

C₄H₆O₂

SMILES

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

InChI

InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+

InChIKey

LDHQCZJRKDOVOX-NSCUHMNNSA-N

Compound name

(E)-but-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 134
References: 82090
Patents: 86.03678 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]+	87.044056	113.6
[M+Na]+	109.02600	121.8
[M-H]-	85.029504	113.1
[M+NH4]+	104.07060	136.9
[M+K]+	124.99994	121.4
[M+H-H2O]+	69.034040	110.1
[M+HCOO]-	131.03498	136.5
[M+CH3COO]-	145.05063	160.6
[M+Na-2H]-	107.01145	120.2
[M]+	86.036231	113.0
[M]-	86.037329	113.0

Literature stripe

literature stripe

Patent stripe

patents stripe