CID 644330

5-chloro-l-tryptophan zwitterion

Structural Information

Molecular Formula
C11H11ClN2O2
SMILES
C1=CC2=C(C=C1Cl)C(=CN2)C[C@@H](C(=O)O)N
InChI
InChI=1S/C11H11ClN2O2/c12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m0/s1
InChIKey
TUKKZLIDCNWKIN-VIFPVBQESA-N
Compound name
(2S)-2-amino-3-(5-chloro-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1332
Patents

238.0509 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.05818 149.8
[M+Na]+ 261.04012 159.2
[M-H]- 237.04362 150.6
[M+NH4]+ 256.08472 168.2
[M+K]+ 277.01406 153.4
[M+H-H2O]+ 221.04816 144.6
[M+HCOO]- 283.04910 165.9
[M+CH3COO]- 297.06475 187.5
[M+Na-2H]- 259.02557 152.8
[M]+ 238.05035 150.3
[M]- 238.05145 150.3
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