CID 110992

3-chloro-l-tyrosine

Structural Information

Molecular Formula
C9H10ClNO3
SMILES
C1=CC(=C(C=C1C[C@@H](C(=O)O)N)Cl)O
InChI
InChI=1S/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
InChIKey
ACWBBAGYTKWBCD-ZETCQYMHSA-N
Compound name
(2S)-2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

134
References

2305
Patents

215.03493 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.042206 142.8
[M+Na]+ 238.024148 150.8
[M-H]- 214.027654 143.8
[M+NH4]+ 233.068753 160.6
[M+K]+ 253.998088 146.8
[M+H-H2O]+ 198.032190 138.6
[M+HCOO]- 260.033131 159.2
[M+CH3COO]- 274.048781 183.8
[M+Na-2H]- 236.009596 145.0
[M]+ 215.03438142 142.5
[M]- 215.03547858 142.5
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