CID 8804

Suosan

Structural Information

Molecular Formula

C₁₀H₁₁N₃O₅

SMILES

C1=CC(=CC=C1NC(=O)NCCC(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C10H11N3O5/c14-9(15)5-6-11-10(16)12-7-1-3-8(4-2-7)13(17)18/h1-4H,5-6H2,(H,14,15)(H2,11,12,16)

InChIKey

MYMZLBHZVRWYRE-UHFFFAOYSA-N

Compound name

3-[(4-nitrophenyl)carbamoylamino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1205
Patents: 253.06987 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]+	254.07715	150.3
[M+Na]+	276.05909	154.4
[M-H]-	252.06259	152.4
[M+NH4]+	271.10369	164.6
[M+K]+	292.03303	149.0
[M+H-H2O]+	236.06713	147.7
[M+HCOO]-	298.06807	175.2
[M+CH3COO]-	312.08372	188.4
[M+Na-2H]-	274.04454	156.4
[M]+	253.06932	147.6
[M]-	253.07042	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe