CID 19817499

119626-08-3

Structural Information

Molecular Formula

C₅H₈ClNO₃

SMILES

CN(CC(=O)OC)C(=O)Cl

InChI

InChI=1S/C5H8ClNO3/c1-7(5(6)9)3-4(8)10-2/h3H2,1-2H3

InChIKey

BCFMQABJWVSRLR-UHFFFAOYSA-N

Compound name

methyl 2-[carbonochloridoyl(methyl)amino]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 165.01927 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]+	166.02655	129.7
[M+Na]+	188.00849	137.7
[M-H]-	164.01199	131.8
[M+NH4]+	183.05309	151.6
[M+K]+	203.98243	138.0
[M+H-H2O]+	148.01653	125.8
[M+HCOO]-	210.01747	150.1
[M+CH3COO]-	224.03312	180.8
[M+Na-2H]-	185.99394	134.0
[M]+	165.01872	134.5
[M]-	165.01982	134.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe