CID 80629

2-acetamido-5-hydroxy-7-naphthalenesulfonic acid

Structural Information

Molecular Formula
C12H11NO5S
SMILES
CC(=O)NC1=CC2=CC(=CC(=C2C=C1)O)S(=O)(=O)O
InChI
InChI=1S/C12H11NO5S/c1-7(14)13-9-2-3-11-8(4-9)5-10(6-12(11)15)19(16,17)18/h2-6,15H,1H3,(H,13,14)(H,16,17,18)
InChIKey
KKAMNIDZQVXDJV-UHFFFAOYSA-N
Compound name
7-acetamido-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

726
Patents

281.0358 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.043076 156.8
[M+Na]+ 304.025018 165.3
[M-H]- 280.028524 159.2
[M+NH4]+ 299.069623 172.7
[M+K]+ 319.998958 161.5
[M+H-H2O]+ 264.033060 151.3
[M+HCOO]- 326.034001 171.9
[M+CH3COO]- 340.049651 194.2
[M+Na-2H]- 302.010466 161.9
[M]+ 281.03525142 159.5
[M]- 281.03634858 159.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe