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

12
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 124.3
[M+Na]+ 162.99366 134.2
[M-H]- 138.99716 129.3
[M+NH4]+ 158.03826 146.2
[M+K]+ 178.96760 133.7
[M+H-H2O]+ 123.00170 118.3
[M+HCOO]- 185.00264 146.7
[M+CH3COO]- 199.01829 172.8
[M+Na-2H]- 160.97911 130.2
[M]+ 140.00389 127.8
[M]- 140.00499 127.8
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