CID 43444982

[(3-chloro-4-cyanophenyl)carbamoyl]formic acid

Structural Information

Molecular Formula

C₉H₅ClN₂O₃

SMILES

C1=CC(=C(C=C1NC(=O)C(=O)O)Cl)C#N

InChI

InChI=1S/C9H5ClN2O3/c10-7-3-6(2-1-5(7)4-11)12-8(13)9(14)15/h1-3H,(H,12,13)(H,14,15)

InChIKey

KRCZWNYFBSUMLZ-UHFFFAOYSA-N

Compound name

2-(3-chloro-4-cyanoanilino)-2-oxoacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 223.99887 Da
Monoisotopic Mass: 2.2
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]+	225.006146	148.5
[M+Na]+	246.988088	159.2
[M-H]-	222.991594	151.1
[M+NH4]+	242.032693	164.9
[M+K]+	262.962028	155.1
[M+H-H2O]+	206.996130	137.4
[M+HCOO]-	268.997071	164.0
[M+CH3COO]-	283.012721	197.7
[M+Na-2H]-	244.973536	151.5
[M]+	223.99832142	144.7
[M]-	223.99941858	144.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe