CID 3077468

134399-14-7

Structural Information

Molecular Formula
C11H12ClN3OS
SMILES
CC(C(SC1=NNC(=N1)C2=CC=CC=C2)Cl)O
InChI
InChI=1S/C11H12ClN3OS/c1-7(16)9(12)17-11-13-10(14-15-11)8-5-3-2-4-6-8/h2-7,9,16H,1H3,(H,13,14,15)
InChIKey
WFYBHEOTAQYWJQ-UHFFFAOYSA-N
Compound name
1-chloro-1-[(5-phenyl-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

269.03897 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.04625 155.4
[M+Na]+ 292.02819 163.9
[M-H]- 268.03169 156.0
[M+NH4]+ 287.07279 169.6
[M+K]+ 308.00213 158.0
[M+H-H2O]+ 252.03623 148.2
[M+HCOO]- 314.03717 163.3
[M+CH3COO]- 328.05282 165.8
[M+Na-2H]- 290.01364 155.1
[M]+ 269.03842 156.9
[M]- 269.03952 156.9
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.