CID 56030

N-(4,5-dichloro-2-nitrophenyl)glycine

Structural Information

Molecular Formula
C8H6Cl2N2O4
SMILES
C1=C(C(=CC(=C1Cl)Cl)[N+](=O)[O-])NCC(=O)O
InChI
InChI=1S/C8H6Cl2N2O4/c9-4-1-6(11-3-8(13)14)7(12(15)16)2-5(4)10/h1-2,11H,3H2,(H,13,14)
InChIKey
NYKSQKPORPOPKP-UHFFFAOYSA-N
Compound name
2-(4,5-dichloro-2-nitroanilino)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

263.97046 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.97774 149.6
[M+Na]+ 286.95968 157.8
[M-H]- 262.96318 151.6
[M+NH4]+ 282.00428 165.8
[M+K]+ 302.93362 149.6
[M+H-H2O]+ 246.96772 150.8
[M+HCOO]- 308.96866 165.1
[M+CH3COO]- 322.98431 187.5
[M+Na-2H]- 284.94513 154.5
[M]+ 263.96991 151.2
[M]- 263.97101 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

No patent data available for this compound.