CID 122673353

Schembl18209634

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₄

SMILES

CC1=C(C=C(C=C1)NC(=O)O)NC(=O)OC

InChI

InChI=1S/C10H12N2O4/c1-6-3-4-7(11-9(13)14)5-8(6)12-10(15)16-2/h3-5,11H,1-2H3,(H,12,15)(H,13,14)

InChIKey

OZCNVRNXLAMPQZ-UHFFFAOYSA-N

Compound name

[3-(methoxycarbonylamino)-4-methylphenyl]carbamic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 224.07971 Da
Monoisotopic Mass: 0.9
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]+	225.086986	147.3
[M+Na]+	247.068928	153.9
[M-H]-	223.072434	150.1
[M+NH4]+	242.113533	164.4
[M+K]+	263.042868	152.9
[M+H-H2O]+	207.076970	140.8
[M+HCOO]-	269.077911	171.3
[M+CH3COO]-	283.093561	190.6
[M+Na-2H]-	245.054376	151.1
[M]+	224.07916142	147.7
[M]-	224.08025858	147.7

Literature stripe

literature stripe

Patent stripe

patents stripe