CID 13340318

2-beta-carboxypropionyl-4,5-dimethylaniline hydrochloride, hydrate

Structural Information

Molecular Formula
C12H15NO3
SMILES
CC1=CC(=C(C=C1C)N)C(=O)CCC(=O)O
InChI
InChI=1S/C12H15NO3/c1-7-5-9(10(13)6-8(7)2)11(14)3-4-12(15)16/h5-6H,3-4,13H2,1-2H3,(H,15,16)
InChIKey
UTJUPTTWGHACHD-UHFFFAOYSA-N
Compound name
4-(2-amino-4,5-dimethylphenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

221.1052 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.11248 149.9
[M+Na]+ 244.09442 160.2
[M+NH4]+ 239.13902 156.1
[M+K]+ 260.06836 156.0
[M-H]- 220.09792 150.4
[M+Na-2H]- 242.07987 153.4
[M]+ 221.10465 151.2
[M]- 221.10575 151.2
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