CID 56955397

Kus121

Structural Information

Molecular Formula
C22H17FN4O3S
SMILES
CC1=C(C=CC(=C1)F)C2=NC=C(C=C2)N=NC3=C(C4=CC=CC=C4C(=C3)S(=O)(=O)O)N
InChI
InChI=1S/C22H17FN4O3S/c1-13-10-14(23)6-8-16(13)19-9-7-15(12-25-19)26-27-20-11-21(31(28,29)30)17-4-2-3-5-18(17)22(20)24/h2-12H,24H2,1H3,(H,28,29,30)
InChIKey
QOLHSSNEBRFIEQ-UHFFFAOYSA-N
Compound name
4-amino-3-[[6-(4-fluoro-2-methylphenyl)pyridin-3-yl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

71
Patents

436.10052 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.10780 202.1
[M+Na]+ 459.08974 211.7
[M-H]- 435.09324 211.5
[M+NH4]+ 454.13434 211.0
[M+K]+ 475.06368 204.7
[M+H-H2O]+ 419.09778 190.5
[M+HCOO]- 481.09872 220.3
[M+CH3COO]- 495.11437 236.8
[M+Na-2H]- 457.07519 207.2
[M]+ 436.09997 204.3
[M]- 436.10107 204.3
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