CID 3077467

134399-12-5

Structural Information

Molecular Formula
C6H10ClN3OS
SMILES
CC1=NC(=NN1)SC(C(C)O)Cl
InChI
InChI=1S/C6H10ClN3OS/c1-3(11)5(7)12-6-8-4(2)9-10-6/h3,5,11H,1-2H3,(H,8,9,10)
InChIKey
WDONMKOLRCMSRM-UHFFFAOYSA-N
Compound name
1-chloro-1-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.02332 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.03060 140.4
[M+Na]+ 230.01254 149.5
[M-H]- 206.01604 138.0
[M+NH4]+ 225.05714 157.4
[M+K]+ 245.98648 145.5
[M+H-H2O]+ 190.02058 134.5
[M+HCOO]- 252.02152 148.1
[M+CH3COO]- 266.03717 178.0
[M+Na-2H]- 227.99799 139.8
[M]+ 207.02277 142.1
[M]- 207.02387 142.1
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.