CID 106280

67969-96-4

Structural Information

Molecular Formula
C14H10N3O8S2
SMILES
C1=CC(=C(C=C1[N+]#N)S(=O)(=O)O)C=CC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C14H9N3O8S2/c15-16-11-5-3-9(13(7-11)26(20,21)22)1-2-10-4-6-12(17(18)19)8-14(10)27(23,24)25/h1-8H,(H-,20,21,22,23,24,25)/p+1
InChIKey
IHIMTRUXYKPCQF-UHFFFAOYSA-O
Compound name
4-[2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfobenzenediazonium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

411.99094 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.998216 210.4
[M+Na]+ 434.980158 216.8
[M-H]- 410.983664 214.8
[M+NH4]+ 430.024763 216.7
[M+K]+ 450.954098 203.6
[M+H-H2O]+ 394.988200 202.2
[M+HCOO]- 456.989141 218.4
[M+CH3COO]- 471.004791 210.8
[M+Na-2H]- 432.965606 217.5
[M]+ 411.99039142 204.1
[M]- 411.99148858 204.1
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

No patent data available for this compound.