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]+ 308.05873 164.8
[M+Na]+ 330.04067 171.9
[M-H]- 306.04417 167.9
[M+NH4]+ 325.08527 179.8
[M+K]+ 346.01461 168.4
[M+H-H2O]+ 290.04871 158.6
[M+HCOO]- 352.04965 179.8
[M+CH3COO]- 366.06530 201.2
[M+Na-2H]- 328.02612 168.9
[M]+ 307.05090 168.2
[M]- 307.05200 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.