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 201.7
[M+Na]+ 479.04119 210.8
[M-H]- 455.04469 214.1
[M+NH4]+ 474.08579 209.0
[M+K]+ 495.01513 200.6
[M+H-H2O]+ 439.04923 194.8
[M+HCOO]- 501.05017 221.5
[M+CH3COO]- 515.06582 231.2
[M+Na-2H]- 477.02664 205.9
[M]+ 456.05142 207.3
[M]- 456.05252 207.3
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

No patent data available for this compound.