CID 70841

Einecs 214-544-3

Structural Information

Molecular Formula
C11H12ClNO4
SMILES
C1=CC(=CC=C1CC(C(=O)O)NC(=O)CCl)O
InChI
InChI=1S/C11H12ClNO4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6H2,(H,13,15)(H,16,17)
InChIKey
GDOGSOZOUAVIFX-UHFFFAOYSA-N
Compound name
2-[(2-chloroacetyl)amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

223
Patents

257.04547 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.05275 153.2
[M+Na]+ 280.03469 159.4
[M-H]- 256.03819 154.1
[M+NH4]+ 275.07929 169.1
[M+K]+ 296.00863 155.7
[M+H-H2O]+ 240.04273 148.3
[M+HCOO]- 302.04367 169.1
[M+CH3COO]- 316.05932 190.7
[M+Na-2H]- 278.02014 155.0
[M]+ 257.04492 154.3
[M]- 257.04602 154.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe