CID 2305480

42868-89-3

Structural Information

Molecular Formula
C9H9NO3
SMILES
CC1=CC=C(C=C1)NC(=O)C(=O)O
InChI
InChI=1S/C9H9NO3/c1-6-2-4-7(5-3-6)10-8(11)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
InChIKey
COJGVNSLWDCUHP-UHFFFAOYSA-N
Compound name
2-(4-methylanilino)-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

179.05824 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.06552 137.2
[M+Na]+ 202.04746 147.7
[M+NH4]+ 197.09206 144.0
[M+K]+ 218.02140 143.5
[M-H]- 178.05096 137.9
[M+Na-2H]- 200.03291 142.4
[M]+ 179.05769 138.5
[M]- 179.05879 138.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe