CID 2776303

321309-33-5

Structural Information

Molecular Formula
C5H4N2OS
SMILES
CC1=CC(=NO1)N=C=S
InChI
InChI=1S/C5H4N2OS/c1-4-2-5(6-3-9)7-8-4/h2H,1H3
InChIKey
YADFBVUOBWXDRZ-UHFFFAOYSA-N
Compound name
3-isothiocyanato-5-methyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

140.00444 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.011716 124.1
[M+Na]+ 162.993658 134.9
[M-H]- 138.997164 129.5
[M+NH4]+ 158.038263 146.3
[M+K]+ 178.967598 134.3
[M+H-H2O]+ 123.001700 118.3
[M+HCOO]- 185.002641 146.4
[M+CH3COO]- 199.018291 173.9
[M+Na-2H]- 160.979106 129.3
[M]+ 140.00389142 127.9
[M]- 140.00498858 127.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe