CID 10263849

Schembl9065263

Structural Information

Molecular Formula
C9H12N2O4S
SMILES
C1=CC=C(C(=C1)N)S(=O)(=O)C[C@@H](C(=O)O)N
InChI
InChI=1S/C9H12N2O4S/c10-6-3-1-2-4-8(6)16(14,15)5-7(11)9(12)13/h1-4,7H,5,10-11H2,(H,12,13)/t7-/m0/s1
InChIKey
JJUXYMMPJKOKBD-ZETCQYMHSA-N
Compound name
(2R)-2-amino-3-(2-aminophenyl)sulfonylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

244.05177 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.059046 150.5
[M+Na]+ 267.040988 156.6
[M-H]- 243.044494 151.8
[M+NH4]+ 262.085593 166.0
[M+K]+ 283.014928 153.5
[M+H-H2O]+ 227.049030 144.2
[M+HCOO]- 289.049971 166.5
[M+CH3COO]- 303.065621 190.7
[M+Na-2H]- 265.026436 151.9
[M]+ 244.05122142 149.2
[M]- 244.05231858 149.2
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