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]+ 308.05873 165.7
[M+Na]+ 330.04067 175.0
[M+NH4]+ 325.08527 171.0
[M+K]+ 346.01461 169.8
[M-H]- 306.04417 164.9
[M+Na-2H]- 328.02612 168.9
[M]+ 307.05090 166.9
[M]- 307.05200 166.9
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.