CID 87148

17527-17-2

Structural Information

Molecular Formula
C10H8N2O8S2
SMILES
C1=C(C=C(C2=C1C(=CC(=C2)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O)N
InChI
InChI=1S/C10H8N2O8S2/c11-5-1-7-8(9(2-5)21(15,16)17)3-6(12(13)14)4-10(7)22(18,19)20/h1-4H,11H2,(H,15,16,17)(H,18,19,20)
InChIKey
PEFKYEIJIGWGBJ-UHFFFAOYSA-N
Compound name
3-amino-7-nitronaphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

169
Patents

347.9722 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.97948 164.7
[M+Na]+ 370.96142 170.8
[M-H]- 346.96492 165.5
[M+NH4]+ 366.00602 175.5
[M+K]+ 386.93536 161.7
[M+H-H2O]+ 330.96946 163.0
[M+HCOO]- 392.97040 174.2
[M+CH3COO]- 406.98605 195.9
[M+Na-2H]- 368.94687 174.5
[M]+ 347.97165 164.6
[M]- 347.97275 164.6
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