CID 44153504

Dtxsid40869178

Structural Information

Molecular Formula
C14H9N3O5S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)N(NN4)S(=O)(=O)O
InChI
InChI=1S/C14H9N3O5S/c18-13-7-3-1-2-4-8(7)14(19)11-9(13)5-6-10-12(11)15-16-17(10)23(20,21)22/h1-6,15-16H,(H,20,21,22)
InChIKey
CHIHJEGOHXDJRK-UHFFFAOYSA-N
Compound name
6,11-dioxo-1,2-dihydronaphtho[2,3-e]benzotriazole-3-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.0263 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.03358 171.8
[M+Na]+ 354.01552 186.6
[M-H]- 330.01902 173.0
[M+NH4]+ 349.06012 185.6
[M+K]+ 369.98946 179.4
[M+H-H2O]+ 314.02356 166.3
[M+HCOO]- 376.02450 184.2
[M+CH3COO]- 390.04015 183.1
[M+Na-2H]- 352.00097 179.9
[M]+ 331.02575 178.0
[M]- 331.02685 178.0
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.