CID 65695005

2-(chloromethyl)-5-cyclobutyl-1,3,4-thiadiazole

Structural Information

Molecular Formula
C7H9ClN2S
SMILES
C1CC(C1)C2=NN=C(S2)CCl
InChI
InChI=1S/C7H9ClN2S/c8-4-6-9-10-7(11-6)5-2-1-3-5/h5H,1-4H2
InChIKey
ROPRUWGWXWXYJN-UHFFFAOYSA-N
Compound name
2-(chloromethyl)-5-cyclobutyl-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.0175 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.024776 126.8
[M+Na]+ 211.006718 135.2
[M-H]- 187.010224 130.9
[M+NH4]+ 206.051323 140.8
[M+K]+ 226.980658 134.5
[M+H-H2O]+ 171.014760 115.4
[M+HCOO]- 233.015701 139.0
[M+CH3COO]- 247.031351 181.3
[M+Na-2H]- 208.992166 128.9
[M]+ 188.01695142 137.7
[M]- 188.01804858 137.7
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.