CID 20671095

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

Structural Information

Molecular Formula
C9H7ClN2S
SMILES
CC1=CC(=CC=C1)C2=NSC(=N2)Cl
InChI
InChI=1S/C9H7ClN2S/c1-6-3-2-4-7(5-6)8-11-9(10)13-12-8/h2-5H,1H3
InChIKey
NQMANBSOUSXOOI-UHFFFAOYSA-N
Compound name
5-chloro-3-(3-methylphenyl)-1,2,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

210.00185 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.00913 140.3
[M+Na]+ 232.99107 152.4
[M-H]- 208.99457 145.5
[M+NH4]+ 228.03567 160.2
[M+K]+ 248.96501 147.3
[M+H-H2O]+ 192.99911 133.8
[M+HCOO]- 255.00005 154.8
[M+CH3COO]- 269.01570 154.4
[M+Na-2H]- 230.97652 142.9
[M]+ 210.00130 144.3
[M]- 210.00240 144.3
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

patents stripe