CID 459393

7-(3-oxobutanoylamino)naphthalene-2-sulfonic acid

Structural Information

Molecular Formula
C14H13NO5S
SMILES
CC(=O)CC(=O)NC1=CC2=C(C=C1)C=CC(=C2)S(=O)(=O)O
InChI
InChI=1S/C14H13NO5S/c1-9(16)6-14(17)15-12-4-2-10-3-5-13(21(18,19)20)8-11(10)7-12/h2-5,7-8H,6H2,1H3,(H,15,17)(H,18,19,20)
InChIKey
JSLYMWHYKJGZHC-UHFFFAOYSA-N
Compound name
7-(3-oxobutanoylamino)naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.05145 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.058726 164.8
[M+Na]+ 330.040668 171.9
[M-H]- 306.044174 167.9
[M+NH4]+ 325.085273 179.8
[M+K]+ 346.014608 168.4
[M+H-H2O]+ 290.048710 158.6
[M+HCOO]- 352.049651 179.8
[M+CH3COO]- 366.065301 201.2
[M+Na-2H]- 328.026116 168.9
[M]+ 307.05090142 168.2
[M]- 307.05199858 168.2
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.