CID 235538

Nsc37031

Structural Information

Molecular Formula
C20H14N2O7S2
SMILES
C1=CC=C2C(=C1)C=C(C=C2S(=O)(=O)O)N=[N+](C3=CC4=CC=CC=C4C(=C3)S(=O)(=O)O)[O-]
InChI
InChI=1S/C20H14N2O7S2/c23-22(16-10-14-6-2-4-8-18(14)20(12-16)31(27,28)29)21-15-9-13-5-1-3-7-17(13)19(11-15)30(24,25)26/h1-12H,(H,24,25,26)(H,27,28,29)
InChIKey
JOYRCGQZVNLGGX-UHFFFAOYSA-N
Compound name
oxido-(4-sulfonaphthalen-2-yl)-(4-sulfonaphthalen-2-yl)iminoazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

458.02423 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.03151 197.0
[M+Na]+ 481.01345 202.8
[M-H]- 457.01695 203.1
[M+NH4]+ 476.05805 204.9
[M+K]+ 496.98739 192.8
[M+H-H2O]+ 441.02149 192.9
[M+HCOO]- 503.02243 207.9
[M+CH3COO]- 517.03808 219.5
[M+Na-2H]- 478.99890 210.5
[M]+ 458.02368 199.4
[M]- 458.02478 199.4
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