CID 6452456

5-(1,1-dimethylethyl)-1,3,4-thiadiazol-2-ylisocyanate dimer

Structural Information

Molecular Formula
C7H9N3OS
SMILES
CC(C)(C)C1=NN=C(S1)N=C=O
InChI
InChI=1S/C7H9N3OS/c1-7(2,3)5-9-10-6(12-5)8-4-11/h1-3H3
InChIKey
TWAUUVMXSRYMPA-UHFFFAOYSA-N
Compound name
2-tert-butyl-5-isocyanato-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

183.04663 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.053906 139.1
[M+Na]+ 206.035848 149.4
[M-H]- 182.039354 142.4
[M+NH4]+ 201.080453 159.7
[M+K]+ 222.009788 147.6
[M+H-H2O]+ 166.043890 132.6
[M+HCOO]- 228.044831 158.8
[M+CH3COO]- 242.060481 182.3
[M+Na-2H]- 204.021296 143.2
[M]+ 183.04608142 143.1
[M]- 183.04717858 143.1
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