CID 3633180

5-[(4-methylphenyl)amino]-5-oxopentanoic acid

Structural Information

Molecular Formula
C12H15NO3
SMILES
CC1=CC=C(C=C1)NC(=O)CCCC(=O)O
InChI
InChI=1S/C12H15NO3/c1-9-5-7-10(8-6-9)13-11(14)3-2-4-12(15)16/h5-8H,2-4H2,1H3,(H,13,14)(H,15,16)
InChIKey
YRPDUMZWXRBNJE-UHFFFAOYSA-N
Compound name
5-(4-methylanilino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

221.1052 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.11248 149.8
[M+Na]+ 244.09442 155.5
[M-H]- 220.09792 151.8
[M+NH4]+ 239.13902 167.0
[M+K]+ 260.06836 153.3
[M+H-H2O]+ 204.10246 143.4
[M+HCOO]- 266.10340 171.9
[M+CH3COO]- 280.11905 189.3
[M+Na-2H]- 242.07987 152.9
[M]+ 221.10465 150.0
[M]- 221.10575 150.0
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