CID 3075169

172701-72-3

Structural Information

Molecular Formula
C27H22ClN9O7S
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NCC2=NN=C(O2)C3=NN(C(=C3OC)N=NC4=CC=C(C=C4)[N+](=O)[O-])C5=CC(=CC=C5)Cl
InChI
InChI=1S/C27H22ClN9O7S/c1-16(38)30-18-8-12-22(13-9-18)45(41,42)29-15-23-32-34-27(44-23)24-25(43-2)26(36(35-24)21-5-3-4-17(28)14-21)33-31-19-6-10-20(11-7-19)37(39)40/h3-14,29H,15H2,1-2H3,(H,30,38)
InChIKey
POOXMVWEDCYGIC-UHFFFAOYSA-N
Compound name
N-[4-[[5-[1-(3-chlorophenyl)-4-methoxy-5-[(4-nitrophenyl)diazenyl]pyrazol-3-yl]-1,3,4-oxadiazol-2-yl]methylsulfamoyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

651.10516 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.11244 238.8
[M+Na]+ 674.09438 251.4
[M+NH4]+ 669.13898 240.2
[M+K]+ 690.06832 251.5
[M-H]- 650.09788 248.3
[M+Na-2H]- 672.07983 248.7
[M]+ 651.10461 243.4
[M]- 651.10571 243.4
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.