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]+ 211.009126 140.3
[M+Na]+ 232.991068 152.4
[M-H]- 208.994574 145.5
[M+NH4]+ 228.035673 160.2
[M+K]+ 248.965008 147.3
[M+H-H2O]+ 192.999110 133.8
[M+HCOO]- 255.000051 154.8
[M+CH3COO]- 269.015701 154.4
[M+Na-2H]- 230.976516 142.9
[M]+ 210.00130142 144.3
[M]- 210.00239858 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