CID 106347

2-naphthalenesulfonic acid, 7-amino-4-[(phenylsulfonyl)oxy]-

Structural Information

Molecular Formula
C16H13NO6S2
SMILES
C1=CC=C(C=C1)S(=O)(=O)OC2=C3C=CC(=CC3=CC(=C2)S(=O)(=O)O)N
InChI
InChI=1S/C16H13NO6S2/c17-12-6-7-15-11(8-12)9-14(24(18,19)20)10-16(15)23-25(21,22)13-4-2-1-3-5-13/h1-10H,17H2,(H,18,19,20)
InChIKey
PPVNWBFBLLPFQJ-UHFFFAOYSA-N
Compound name
7-amino-4-(benzenesulfonyloxy)naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.01843 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.02571 182.5
[M+Na]+ 402.00765 190.8
[M-H]- 378.01115 187.7
[M+NH4]+ 397.05225 194.0
[M+K]+ 417.98159 184.9
[M+H-H2O]+ 362.01569 175.5
[M+HCOO]- 424.01663 192.9
[M+CH3COO]- 438.03228 210.4
[M+Na-2H]- 399.99310 189.3
[M]+ 379.01788 186.3
[M]- 379.01898 186.3
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