CID 53613692

Methyl 4-(5-amino-1,3,4-thiadiazol-2-yl)butanoate

Structural Information

Molecular Formula
C7H11N3O2S
SMILES
COC(=O)CCCC1=NN=C(S1)N
InChI
InChI=1S/C7H11N3O2S/c1-12-6(11)4-2-3-5-9-10-7(8)13-5/h2-4H2,1H3,(H2,8,10)
InChIKey
BEGFQCZMHNCTNG-UHFFFAOYSA-N
Compound name
methyl 4-(5-amino-1,3,4-thiadiazol-2-yl)butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

201.0572 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.06448 142.0
[M+Na]+ 224.04642 150.5
[M-H]- 200.04992 143.0
[M+NH4]+ 219.09102 160.5
[M+K]+ 240.02036 148.6
[M+H-H2O]+ 184.05446 134.9
[M+HCOO]- 246.05540 160.1
[M+CH3COO]- 260.07105 183.2
[M+Na-2H]- 222.03187 143.0
[M]+ 201.05665 145.2
[M]- 201.05775 145.2
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