CID 173480

75802-84-5

Structural Information

Molecular Formula
C10H11ClN2O3
SMILES
C1=CC(=C(C=C1Cl)N)C(=O)CC(C(=O)O)N
InChI
InChI=1S/C10H11ClN2O3/c11-5-1-2-6(7(12)3-5)9(14)4-8(13)10(15)16/h1-3,8H,4,12-13H2,(H,15,16)
InChIKey
HQLHZNDJQSRKDT-UHFFFAOYSA-N
Compound name
2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

24
References

620
Patents

242.04582 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.05310 151.1
[M+Na]+ 265.03504 158.2
[M-H]- 241.03854 152.8
[M+NH4]+ 260.07964 167.6
[M+K]+ 281.00898 154.5
[M+H-H2O]+ 225.04308 146.1
[M+HCOO]- 287.04402 168.2
[M+CH3COO]- 301.05967 194.1
[M+Na-2H]- 263.02049 151.1
[M]+ 242.04527 149.9
[M]- 242.04637 149.9
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

No patent data available for this compound.