CID 34675

29727-70-6

Structural Information

Molecular Formula
C11H11NO6S2
SMILES
C1=CC2=C(C=CC(=C2CS(=O)(=O)O)N)C=C1S(=O)(=O)O
InChI
InChI=1S/C11H11NO6S2/c12-11-4-1-7-5-8(20(16,17)18)2-3-9(7)10(11)6-19(13,14)15/h1-5H,6,12H2,(H,13,14,15)(H,16,17,18)
InChIKey
FHAPCIVDWNIOPS-UHFFFAOYSA-N
Compound name
6-amino-5-(sulfomethyl)naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

317.00278 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.01006 164.7
[M+Na]+ 339.99200 173.1
[M-H]- 315.99550 165.6
[M+NH4]+ 335.03660 178.4
[M+K]+ 355.96594 167.4
[M+H-H2O]+ 300.00004 159.4
[M+HCOO]- 362.00098 173.5
[M+CH3COO]- 376.01663 197.2
[M+Na-2H]- 337.97745 170.6
[M]+ 317.00223 167.5
[M]- 317.00333 167.5
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