CID 57736306

3-tert-butyl-5-(chloromethyl)-1,2,4-thiadiazole

Structural Information

Molecular Formula
C7H11ClN2S
SMILES
CC(C)(C)C1=NSC(=N1)CCl
InChI
InChI=1S/C7H11ClN2S/c1-7(2,3)6-9-5(4-8)11-10-6/h4H2,1-3H3
InChIKey
AEVAYFTVZPQQLW-UHFFFAOYSA-N
Compound name
3-tert-butyl-5-(chloromethyl)-1,2,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

190.03314 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.04042 139.7
[M+Na]+ 213.02236 150.5
[M-H]- 189.02586 141.5
[M+NH4]+ 208.06696 160.6
[M+K]+ 228.99630 147.1
[M+H-H2O]+ 173.03040 134.3
[M+HCOO]- 235.03134 151.6
[M+CH3COO]- 249.04699 179.4
[M+Na-2H]- 211.00781 142.1
[M]+ 190.03259 144.2
[M]- 190.03369 144.2
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