CID 54719018

1-naphthalenesulfonic acid, 4-((3-hydroxy-1-oxo-2-butenyl)amino)-, monosodium salt

Structural Information

Molecular Formula
C14H13NO5S
SMILES
C/C(=C/C(=O)NC1=CC=C(C2=CC=CC=C21)S(=O)(=O)O)/O
InChI
InChI=1S/C14H13NO5S/c1-9(16)8-14(17)15-12-6-7-13(21(18,19)20)11-5-3-2-4-10(11)12/h2-8,16H,1H3,(H,15,17)(H,18,19,20)/b9-8-
InChIKey
YBNKMOMDMXFQLN-HJWRWDBZSA-N
Compound name
4-[[(Z)-3-hydroxybut-2-enoyl]amino]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.05145 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.058726 165.0
[M+Na]+ 330.040668 171.7
[M-H]- 306.044174 166.7
[M+NH4]+ 325.085273 179.4
[M+K]+ 346.014608 167.4
[M+H-H2O]+ 290.048710 159.2
[M+HCOO]- 352.049651 178.5
[M+CH3COO]- 366.065301 198.3
[M+Na-2H]- 328.026116 168.7
[M]+ 307.05090142 166.6
[M]- 307.05199858 166.6
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.