CID 3075157

172701-60-9

Structural Information

Molecular Formula
C18H13ClN8O3S
SMILES
COC1=C(N(N=C1C2=NN=C(S2)N)C3=CC(=CC=C3)Cl)N=NC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C18H13ClN8O3S/c1-30-15-14(17-23-24-18(20)31-17)25-26(13-4-2-3-10(19)9-13)16(15)22-21-11-5-7-12(8-6-11)27(28)29/h2-9H,1H3,(H2,20,24)
InChIKey
QEKXUVMHAHQIMN-UHFFFAOYSA-N
Compound name
5-[1-(3-chlorophenyl)-4-methoxy-5-[(4-nitrophenyl)diazenyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

456.05197 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.05925 197.0
[M+Na]+ 479.04119 212.0
[M+NH4]+ 474.08579 202.7
[M+K]+ 495.01513 209.4
[M-H]- 455.04469 205.5
[M+Na-2H]- 477.02664 207.5
[M]+ 456.05142 202.0
[M]- 456.05252 202.0
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.