CID 492444

2-amino-2-(5-tert-butyl-3-chloro-2-hydroxy-phenyl)acetic acid

Structural Information

Molecular Formula
C12H16ClNO3
SMILES
CC(C)(C)C1=CC(=C(C(=C1)Cl)O)C(C(=O)O)N
InChI
InChI=1S/C12H16ClNO3/c1-12(2,3)6-4-7(9(14)11(16)17)10(15)8(13)5-6/h4-5,9,15H,14H2,1-3H3,(H,16,17)
InChIKey
CSFXOJZQOKONDD-UHFFFAOYSA-N
Compound name
2-amino-2-(5-tert-butyl-3-chloro-2-hydroxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

257.08188 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.08916 155.8
[M+Na]+ 280.07110 163.9
[M-H]- 256.07460 157.0
[M+NH4]+ 275.11570 172.4
[M+K]+ 296.04504 159.8
[M+H-H2O]+ 240.07914 152.0
[M+HCOO]- 302.08008 169.6
[M+CH3COO]- 316.09573 193.9
[M+Na-2H]- 278.05655 156.6
[M]+ 257.08133 156.4
[M]- 257.08243 156.4
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

No patent data available for this compound.