CID 169485

3-methylcrotonylglycine

Structural Information

Molecular Formula

C₇H₁₁NO₃

SMILES

CC(=CC(=O)NCC(=O)O)C

InChI

InChI=1S/C7H11NO3/c1-5(2)3-6(9)8-4-7(10)11/h3H,4H2,1-2H3,(H,8,9)(H,10,11)

InChIKey

PFWQSHXPNKRLIV-UHFFFAOYSA-N

Compound name

2-(3-methylbut-2-enoylamino)acetic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 35
References: 287
Patents: 157.0739 Da
Monoisotopic Mass: 0.6
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]+	158.08118	134.1
[M+Na]+	180.06312	139.9
[M-H]-	156.06662	133.1
[M+NH4]+	175.10772	153.9
[M+K]+	196.03706	139.5
[M+H-H2O]+	140.07116	129.3
[M+HCOO]-	202.07210	155.5
[M+CH3COO]-	216.08775	176.9
[M+Na-2H]-	178.04857	136.5
[M]+	157.07335	133.1
[M]-	157.07445	133.1

Literature stripe

literature stripe

Patent stripe

patents stripe