CID 82366868

3-amino-3-(4-methyl-3-nitrophenyl)propanoic acid hydrochloride

Structural Information

Molecular Formula
C10H12N2O4
SMILES
CC1=C(C=C(C=C1)C(CC(=O)O)N)[N+](=O)[O-]
InChI
InChI=1S/C10H12N2O4/c1-6-2-3-7(4-9(6)12(15)16)8(11)5-10(13)14/h2-4,8H,5,11H2,1H3,(H,13,14)
InChIKey
UMRIFKHXHJAZOC-UHFFFAOYSA-N
Compound name
3-amino-3-(4-methyl-3-nitrophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

224.07971 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.086986 146.0
[M+Na]+ 247.068928 151.9
[M-H]- 223.072434 148.1
[M+NH4]+ 242.113533 162.1
[M+K]+ 263.042868 146.1
[M+H-H2O]+ 207.076970 144.5
[M+HCOO]- 269.077911 168.9
[M+CH3COO]- 283.093561 184.0
[M+Na-2H]- 245.054376 149.8
[M]+ 224.07916142 143.1
[M]- 224.08025858 143.1
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