CID 427962

Nsc226640

Structural Information

Molecular Formula
C15H15NO6S
SMILES
C1=CC=C(C=C1)S(=O)(=O)C2=CC(=CC(=C2O)O)CC(C(=O)O)N
InChI
InChI=1S/C15H15NO6S/c16-11(15(19)20)6-9-7-12(17)14(18)13(8-9)23(21,22)10-4-2-1-3-5-10/h1-5,7-8,11,17-18H,6,16H2,(H,19,20)
InChIKey
RSSJVOFSYMEYOH-UHFFFAOYSA-N
Compound name
2-amino-3-[3-(benzenesulfonyl)-4,5-dihydroxyphenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.062 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.06928 172.8
[M+Na]+ 360.05122 178.6
[M-H]- 336.05472 175.1
[M+NH4]+ 355.09582 183.6
[M+K]+ 376.02516 174.3
[M+H-H2O]+ 320.05926 165.8
[M+HCOO]- 382.06020 185.4
[M+CH3COO]- 396.07585 202.8
[M+Na-2H]- 358.03667 173.1
[M]+ 337.06145 173.0
[M]- 337.06255 173.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.