CID 20406527

88370-06-3

Structural Information

Molecular Formula
C6H9BrN2S
SMILES
CC(C)(C)C1=NN=C(S1)Br
InChI
InChI=1S/C6H9BrN2S/c1-6(2,3)4-8-9-5(7)10-4/h1-3H3
InChIKey
NTCALTKEJCVOMO-UHFFFAOYSA-N
Compound name
2-bromo-5-tert-butyl-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

219.96698 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.97426 132.5
[M+Na]+ 242.95620 147.1
[M-H]- 218.95970 137.7
[M+NH4]+ 238.00080 155.4
[M+K]+ 258.93014 136.5
[M+H-H2O]+ 202.96424 133.3
[M+HCOO]- 264.96518 148.0
[M+CH3COO]- 278.98083 183.1
[M+Na-2H]- 240.94165 138.3
[M]+ 219.96643 153.9
[M]- 219.96753 153.9
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