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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.00615 148.5
[M+Na]+ 246.98809 159.2
[M-H]- 222.99159 151.1
[M+NH4]+ 242.03269 164.9
[M+K]+ 262.96203 155.1
[M+H-H2O]+ 206.99613 137.4
[M+HCOO]- 268.99707 164.0
[M+CH3COO]- 283.01272 197.7
[M+Na-2H]- 244.97354 151.5
[M]+ 223.99832 144.7
[M]- 223.99942 144.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe