CID 58957124

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methanethiol

Structural Information

Molecular Formula
C9H7ClN2OS
SMILES
C1=CC(=CC=C1C2=NN=C(O2)CS)Cl
InChI
InChI=1S/C9H7ClN2OS/c10-7-3-1-6(2-4-7)9-12-11-8(5-14)13-9/h1-4,14H,5H2
InChIKey
DSJURSDWWXOZPW-UHFFFAOYSA-N
Compound name
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

225.99677 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.004046 143.7
[M+Na]+ 248.985988 155.8
[M-H]- 224.989494 149.6
[M+NH4]+ 244.030593 161.7
[M+K]+ 264.959928 152.2
[M+H-H2O]+ 208.994030 137.3
[M+HCOO]- 270.994971 157.7
[M+CH3COO]- 285.010621 157.7
[M+Na-2H]- 246.971436 147.0
[M]+ 225.99622142 149.6
[M]- 225.99731858 149.6
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