CID 5282251

128-42-7

Structural Information

Molecular Formula
C14H10N2O10S2
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)O)/C=C/C2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C14H10N2O10S2/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26/h1-8H,(H,21,22,23)(H,24,25,26)/b2-1+
InChIKey
UETHPMGVZHBAFB-OWOJBTEDSA-N
Compound name
5-nitro-2-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

159
References

557
Patents

429.9777 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.98498 182.0
[M+Na]+ 452.96692 189.2
[M+NH4]+ 448.01152 192.0
[M+K]+ 468.94086 199.3
[M-H]- 428.97042 181.0
[M+Na-2H]- 450.95237 181.9
[M]+ 429.97715 185.6
[M]- 429.97825 185.6
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