CID 763244

171088-72-5

Structural Information

Molecular Formula
C11H13NO3
SMILES
CC1=CC(=CC=C1)NC(=O)CCC(=O)O
InChI
InChI=1S/C11H13NO3/c1-8-3-2-4-9(7-8)12-10(13)5-6-11(14)15/h2-4,7H,5-6H2,1H3,(H,12,13)(H,14,15)
InChIKey
VRJAEQGSNATVEE-UHFFFAOYSA-N
Compound name
4-(3-methylanilino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

36
Patents

207.08954 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.09682 145.1
[M+Na]+ 230.07876 151.3
[M-H]- 206.08226 147.4
[M+NH4]+ 225.12336 162.9
[M+K]+ 246.05270 149.3
[M+H-H2O]+ 190.08680 138.9
[M+HCOO]- 252.08774 167.6
[M+CH3COO]- 266.10339 186.2
[M+Na-2H]- 228.06421 148.8
[M]+ 207.08899 145.0
[M]- 207.09009 145.0
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