CID 162190

63365-44-6

Structural Information

Molecular Formula
C10H9N3O3
SMILES
CNC1=C(C(=CC=C1)NC(=O)C(=O)O)C#N
InChI
InChI=1S/C10H9N3O3/c1-12-7-3-2-4-8(6(7)5-11)13-9(14)10(15)16/h2-4,12H,1H3,(H,13,14)(H,15,16)
InChIKey
QHHSUAVLEGXSDI-UHFFFAOYSA-N
Compound name
2-[2-cyano-3-(methylamino)anilino]-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

8
Patents

219.06439 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.071666 152.0
[M+Na]+ 242.053608 160.2
[M-H]- 218.057114 154.1
[M+NH4]+ 237.098213 167.1
[M+K]+ 258.027548 158.2
[M+H-H2O]+ 202.061650 139.0
[M+HCOO]- 264.062591 171.8
[M+CH3COO]- 278.078241 201.7
[M+Na-2H]- 240.039056 154.8
[M]+ 219.06384142 145.7
[M]- 219.06493858 145.7
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