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]+ 227.00405 143.7
[M+Na]+ 248.98599 155.8
[M-H]- 224.98949 149.6
[M+NH4]+ 244.03059 161.7
[M+K]+ 264.95993 152.2
[M+H-H2O]+ 208.99403 137.3
[M+HCOO]- 270.99497 157.7
[M+CH3COO]- 285.01062 157.7
[M+Na-2H]- 246.97144 147.0
[M]+ 225.99622 149.6
[M]- 225.99732 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