CID 21486292

147152-82-7

Structural Information

Molecular Formula
C14H13NO5S
SMILES
CC(=O)CC(=O)NC1=CC=CC2=C1C=CC=C2S(=O)(=O)O
InChI
InChI=1S/C14H13NO5S/c1-9(16)8-14(17)15-12-6-2-5-11-10(12)4-3-7-13(11)21(18,19)20/h2-7H,8H2,1H3,(H,15,17)(H,18,19,20)
InChIKey
GBFHQXWXTGGBHF-UHFFFAOYSA-N
Compound name
5-(3-oxobutanoylamino)naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
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 165.5
[M+Na]+ 330.04067 175.3
[M+NH4]+ 325.08527 171.1
[M+K]+ 346.01461 169.8
[M-H]- 306.04417 165.2
[M+Na-2H]- 328.02612 169.3
[M]+ 307.05090 167.0
[M]- 307.05200 167.0
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

patents stripe