CID 80417

6259-50-3

Structural Information

Molecular Formula
C12H13NO4S
SMILES
CN(C)C1=CC2=C(C=C(C=C2C=C1)S(=O)(=O)O)O
InChI
InChI=1S/C12H13NO4S/c1-13(2)9-4-3-8-5-10(18(15,16)17)7-12(14)11(8)6-9/h3-7,14H,1-2H3,(H,15,16,17)
InChIKey
LRPIENHBUQIGPP-UHFFFAOYSA-N
Compound name
6-(dimethylamino)-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

554
Patents

267.05652 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.063796 154.4
[M+Na]+ 290.045738 163.3
[M-H]- 266.049244 158.3
[M+NH4]+ 285.090343 171.7
[M+K]+ 306.019678 160.2
[M+H-H2O]+ 250.053780 148.8
[M+HCOO]- 312.054721 170.6
[M+CH3COO]- 326.070371 195.6
[M+Na-2H]- 288.031186 159.6
[M]+ 267.05597142 158.3
[M]- 267.05706858 158.3
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