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
1
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]+ 412.99822 210.4
[M+Na]+ 434.98016 216.8
[M-H]- 410.98366 214.8
[M+NH4]+ 430.02476 216.7
[M+K]+ 450.95410 203.6
[M+H-H2O]+ 394.98820 202.2
[M+HCOO]- 456.98914 218.4
[M+CH3COO]- 471.00479 210.8
[M+Na-2H]- 432.96561 217.5
[M]+ 411.99039 204.1
[M]- 411.99149 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.