CID 3016873

54363-79-0

Structural Information

Molecular Formula
C22H18N4O3S
SMILES
C1=CC=C(C=C1)NC2=C(C=C(C=C2)N=NC3=CC=C(C4=CC=CC=C43)N)S(=O)(=O)O
InChI
InChI=1S/C22H18N4O3S/c23-19-11-13-20(18-9-5-4-8-17(18)19)26-25-16-10-12-21(22(14-16)30(27,28)29)24-15-6-2-1-3-7-15/h1-14,24H,23H2,(H,27,28,29)
InChIKey
BXYJHQULICQBSS-UHFFFAOYSA-N
Compound name
5-[(4-aminonaphthalen-1-yl)diazenyl]-2-anilinobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.10995 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.11723 193.7
[M+Na]+ 441.09917 200.8
[M-H]- 417.10267 204.9
[M+NH4]+ 436.14377 204.0
[M+K]+ 457.07311 194.7
[M+H-H2O]+ 401.10721 183.5
[M+HCOO]- 463.10815 215.4
[M+CH3COO]- 477.12380 203.4
[M+Na-2H]- 439.08462 201.9
[M]+ 418.10940 195.1
[M]- 418.11050 195.1
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.