CID 2776152

321309-27-7

Structural Information

Molecular Formula
C6H6N2OS
SMILES
CC1=C(C(=NO1)C)N=C=S
InChI
InChI=1S/C6H6N2OS/c1-4-6(7-3-10)5(2)9-8-4/h1-2H3
InChIKey
VEJISXGKUSXQBS-UHFFFAOYSA-N
Compound name
4-isothiocyanato-3,5-dimethyl-1,2-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

154.02008 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.02736 128.3
[M+Na]+ 177.00930 139.5
[M-H]- 153.01280 133.9
[M+NH4]+ 172.05390 150.2
[M+K]+ 192.98324 138.6
[M+H-H2O]+ 137.01734 122.6
[M+HCOO]- 199.01828 150.3
[M+CH3COO]- 213.03393 178.0
[M+Na-2H]- 174.99475 132.4
[M]+ 154.01953 132.9
[M]- 154.02063 132.9
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