CID 91530202

6,7-dichlorotryptophan zwitterion

Structural Information

Molecular Formula
C11H10Cl2N2O2
SMILES
C1=CC(=C(C2=C1C(=CN2)C[C@@H](C(=O)O)N)Cl)Cl
InChI
InChI=1S/C11H10Cl2N2O2/c12-7-2-1-6-5(3-8(14)11(16)17)4-15-10(6)9(7)13/h1-2,4,8,15H,3,14H2,(H,16,17)/t8-/m0/s1
InChIKey
FWPPTMJFWIEUPY-QMMMGPOBSA-N
Compound name
(2S)-2-amino-3-(6,7-dichloro-1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

272.01193 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.01921 155.5
[M+Na]+ 295.00115 166.1
[M-H]- 271.00465 155.9
[M+NH4]+ 290.04575 173.2
[M+K]+ 310.97509 159.1
[M+H-H2O]+ 255.00919 151.3
[M+HCOO]- 317.01013 166.5
[M+CH3COO]- 331.02578 193.3
[M+Na-2H]- 292.98660 157.1
[M]+ 272.01138 157.5
[M]- 272.01248 157.5
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