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

28
Patents

154.02008 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.027356 128.3
[M+Na]+ 177.009298 139.5
[M-H]- 153.012804 133.9
[M+NH4]+ 172.053903 150.2
[M+K]+ 192.983238 138.6
[M+H-H2O]+ 137.017340 122.6
[M+HCOO]- 199.018281 150.3
[M+CH3COO]- 213.033931 178.0
[M+Na-2H]- 174.994746 132.4
[M]+ 154.01953142 132.9
[M]- 154.02062858 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