CID 135616739

54180-05-1

Structural Information

Molecular Formula
C23H17FN4O9S3
SMILES
CS(=O)(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N=NC2=C3C(=C(C=C2)O)C=CC=C3NS(=O)(=O)C4=CC(=CC=C4)S(=O)(=O)F
InChI
InChI=1S/C23H17FN4O9S3/c1-38(32,33)22-12-14(28(30)31)8-9-18(22)25-26-19-10-11-21(29)17-6-3-7-20(23(17)19)27-40(36,37)16-5-2-4-15(13-16)39(24,34)35/h2-13,27,29H,1H3
InChIKey
CLYNJEQAPVPNPO-UHFFFAOYSA-N
Compound name
3-[[5-hydroxy-8-[(2-methylsulfonyl-4-nitrophenyl)diazenyl]naphthalen-1-yl]sulfamoyl]benzenesulfonyl fluoride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

608.01416 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.02144 217.0
[M+Na]+ 631.00338 225.1
[M+NH4]+ 626.04798 218.9
[M+K]+ 646.97732 220.3
[M-H]- 607.00688 219.7
[M+Na-2H]- 628.98883 224.9
[M]+ 608.01361 219.7
[M]- 608.01471 219.7
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