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

52
Patents

183.04663 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.05391 139.1
[M+Na]+ 206.03585 149.4
[M-H]- 182.03935 142.4
[M+NH4]+ 201.08045 159.7
[M+K]+ 222.00979 147.6
[M+H-H2O]+ 166.04389 132.6
[M+HCOO]- 228.04483 158.8
[M+CH3COO]- 242.06048 182.3
[M+Na-2H]- 204.02130 143.2
[M]+ 183.04608 143.1
[M]- 183.04718 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