CID 80537

Nsc 45551

Structural Information

Molecular Formula
C16H13N3O3S
SMILES
C1=CC=C2C(=C1)C(=CC=C2N=NC3=CC(=CC=C3)S(=O)(=O)O)N
InChI
InChI=1S/C16H13N3O3S/c17-15-8-9-16(14-7-2-1-6-13(14)15)19-18-11-4-3-5-12(10-11)23(20,21)22/h1-10H,17H2,(H,20,21,22)
InChIKey
COAVSGQDMBDKLG-UHFFFAOYSA-N
Compound name
3-[(4-aminonaphthalen-1-yl)diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

327.06775 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.07503 170.6
[M+Na]+ 350.05697 179.2
[M-H]- 326.06047 179.4
[M+NH4]+ 345.10157 185.4
[M+K]+ 366.03091 174.2
[M+H-H2O]+ 310.06501 162.3
[M+HCOO]- 372.06595 192.2
[M+CH3COO]- 386.08160 213.7
[M+Na-2H]- 348.04242 178.5
[M]+ 327.06720 172.8
[M]- 327.06830 172.8
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