CID 80541

Nsc 45553

Structural Information

Molecular Formula
C16H13N3O4S
SMILES
C1=CC=C(C=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)N)S(=O)(=O)O
InChI
InChI=1S/C16H13N3O4S/c17-11-6-7-13-10(8-11)9-14(24(21,22)23)15(16(13)20)19-18-12-4-2-1-3-5-12/h1-9,20H,17H2,(H,21,22,23)
InChIKey
XLFWWVGLOLLVHO-UHFFFAOYSA-N
Compound name
7-amino-4-hydroxy-3-phenyldiazenylnaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.06268 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.06996 173.6
[M+Na]+ 366.05190 182.2
[M-H]- 342.05540 181.3
[M+NH4]+ 361.09650 187.2
[M+K]+ 382.02584 177.3
[M+H-H2O]+ 326.05994 165.5
[M+HCOO]- 388.06088 193.8
[M+CH3COO]- 402.07653 215.2
[M+Na-2H]- 364.03735 180.8
[M]+ 343.06213 175.9
[M]- 343.06323 175.9
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

patents stripe