CID 99725

2028-12-8

Structural Information

Molecular Formula

C₈H₁₁NO₃

SMILES

C1C=CCC(C1C(=O)N)C(=O)O

InChI

InChI=1S/C8H11NO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-2,5-6H,3-4H2,(H2,9,10)(H,11,12)

InChIKey

AZDKWAUSBOZMHG-UHFFFAOYSA-N

Compound name

6-carbamoylcyclohex-3-ene-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 3
References: 26
Patents: 169.0739 Da
Monoisotopic Mass: -0.2
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]+	170.081176	134.8
[M+Na]+	192.063118	140.2
[M-H]-	168.066624	136.3
[M+NH4]+	187.107723	153.6
[M+K]+	208.037058	139.0
[M+H-H2O]+	152.071160	129.3
[M+HCOO]-	214.072101	154.7
[M+CH3COO]-	228.087751	178.0
[M+Na-2H]-	190.048566	137.1
[M]+	169.07335142	129.8
[M]-	169.07444858	129.8

Literature stripe

literature stripe

Patent stripe

patents stripe