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 148.9
[M+Na]+ 244.09442 156.5
[M-H]- 220.09792 151.3
[M+NH4]+ 239.13902 166.5
[M+K]+ 260.06836 154.0
[M+H-H2O]+ 204.10246 143.1
[M+HCOO]- 266.10340 170.4
[M+CH3COO]- 280.11905 191.9
[M+Na-2H]- 242.07987 149.7
[M]+ 221.10465 149.1
[M]- 221.10575 149.1
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