CID 146155707

2113566-82-6

Structural Information

Molecular Formula
C6H7BrN2O2S
SMILES
COC(=O)CCC1=NN=C(S1)Br
InChI
InChI=1S/C6H7BrN2O2S/c1-11-5(10)3-2-4-8-9-6(7)12-4/h2-3H2,1H3
InChIKey
NIWMLBCNGKSCFC-UHFFFAOYSA-N
Compound name
methyl 3-(5-bromo-1,3,4-thiadiazol-2-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.94116 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.948436 135.5
[M+Na]+ 272.930378 149.2
[M-H]- 248.933884 140.3
[M+NH4]+ 267.974983 156.7
[M+K]+ 288.904318 139.0
[M+H-H2O]+ 232.938420 135.5
[M+HCOO]- 294.939361 152.0
[M+CH3COO]- 308.955011 186.3
[M+Na-2H]- 270.915826 139.8
[M]+ 249.94061142 158.7
[M]- 249.94170858 158.7
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

No patent data available for this compound.