CID 71755866

3-(isothiocyanatomethyl)-1,2-oxazole

Structural Information

Molecular Formula
C5H4N2OS
SMILES
C1=CON=C1CN=C=S
InChI
InChI=1S/C5H4N2OS/c9-4-6-3-5-1-2-8-7-5/h1-2H,3H2
InChIKey
WKTAYSDRKVYDLI-UHFFFAOYSA-N
Compound name
3-(isothiocyanatomethyl)-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

140.00444 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.01172 127.1
[M+Na]+ 162.99366 138.3
[M+NH4]+ 158.03826 135.7
[M+K]+ 178.96760 132.2
[M-H]- 138.99716 130.1
[M+Na-2H]- 160.97911 132.5
[M]+ 140.00389 129.8
[M]- 140.00499 129.8
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