CID 459403

Schembl1413171

Structural Information

Molecular Formula
C17H13NO5S
SMILES
C1=CC=C(C=C1)C(=O)NC2=C3C(=C(C=C2)S(=O)(=O)O)C=CC=C3O
InChI
InChI=1S/C17H13NO5S/c19-14-8-4-7-12-15(24(21,22)23)10-9-13(16(12)14)18-17(20)11-5-2-1-3-6-11/h1-10,19H,(H,18,20)(H,21,22,23)
InChIKey
PQCBPYCZUKRQRA-UHFFFAOYSA-N
Compound name
4-benzamido-5-hydroxynaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

343.05145 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.05873 174.0
[M+Na]+ 366.04067 181.6
[M-H]- 342.04417 179.2
[M+NH4]+ 361.08527 186.7
[M+K]+ 382.01461 176.5
[M+H-H2O]+ 326.04871 166.8
[M+HCOO]- 388.04965 188.8
[M+CH3COO]- 402.06530 205.4
[M+Na-2H]- 364.02612 179.4
[M]+ 343.05090 175.8
[M]- 343.05200 175.8
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