CID 122163435

5-chloro-4-(3-nitrophenyl)-1,2,3-thiadiazole

Structural Information

Molecular Formula
C8H4ClN3O2S
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C2=C(SN=N2)Cl
InChI
InChI=1S/C8H4ClN3O2S/c9-8-7(10-11-15-8)5-2-1-3-6(4-5)12(13)14/h1-4H
InChIKey
RAXOVYVBHMOHJK-UHFFFAOYSA-N
Compound name
5-chloro-4-(3-nitrophenyl)thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.97127 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.97855 146.2
[M+Na]+ 263.96049 156.0
[M-H]- 239.96399 151.3
[M+NH4]+ 259.00509 163.3
[M+K]+ 279.93443 147.6
[M+H-H2O]+ 223.96853 143.9
[M+HCOO]- 285.96947 161.9
[M+CH3COO]- 299.98512 180.6
[M+Na-2H]- 261.94594 151.1
[M]+ 240.97072 147.8
[M]- 240.97182 147.8
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.