CID 64624706

2-bromo-5-(pyrrolidin-1-yl)-1,3,4-thiadiazole

Structural Information

Molecular Formula
C6H8BrN3S
SMILES
C1CCN(C1)C2=NN=C(S2)Br
InChI
InChI=1S/C6H8BrN3S/c7-5-8-9-6(11-5)10-3-1-2-4-10/h1-4H2
InChIKey
ZJKUKIRCJIXIHH-UHFFFAOYSA-N
Compound name
2-bromo-5-pyrrolidin-1-yl-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

232.96223 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.96951 134.5
[M+Na]+ 255.95145 148.4
[M-H]- 231.95495 141.2
[M+NH4]+ 250.99605 156.9
[M+K]+ 271.92539 138.7
[M+H-H2O]+ 215.95949 134.6
[M+HCOO]- 277.96043 150.3
[M+CH3COO]- 291.97608 150.3
[M+Na-2H]- 253.93690 137.4
[M]+ 232.96168 153.1
[M]- 232.96278 153.1
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