CID 67032

117-86-2

Structural Information

Molecular Formula
C10H7NO8S2
SMILES
C1=CC2=C(C=C(C=C2S(=O)(=O)O)[N+](=O)[O-])C(=C1)S(=O)(=O)O
InChI
InChI=1S/C10H7NO8S2/c12-11(13)6-4-8-7(10(5-6)21(17,18)19)2-1-3-9(8)20(14,15)16/h1-5H,(H,14,15,16)(H,17,18,19)
InChIKey
YDPFPDNDNZUKPL-UHFFFAOYSA-N
Compound name
3-nitronaphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

101
Patents

332.9613 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.96858 163.1
[M+Na]+ 355.95052 169.9
[M-H]- 331.95402 164.7
[M+NH4]+ 350.99512 175.2
[M+K]+ 371.92446 161.1
[M+H-H2O]+ 315.95856 161.9
[M+HCOO]- 377.95950 172.7
[M+CH3COO]- 391.97515 190.0
[M+Na-2H]- 353.93597 173.3
[M]+ 332.96075 164.6
[M]- 332.96185 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