CID 54474128

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

Structural Information

Molecular Formula
C6H9N3O2S
SMILES
COC(=O)CCC1=NN=C(S1)N
InChI
InChI=1S/C6H9N3O2S/c1-11-5(10)3-2-4-8-9-6(7)12-4/h2-3H2,1H3,(H2,7,9)
InChIKey
XKJBTZLTBJXIEN-UHFFFAOYSA-N
Compound name
methyl 3-(5-amino-1,3,4-thiadiazol-2-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

187.04155 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.04883 137.6
[M+Na]+ 210.03077 146.6
[M-H]- 186.03427 138.8
[M+NH4]+ 205.07537 156.7
[M+K]+ 226.00471 144.9
[M+H-H2O]+ 170.03881 130.7
[M+HCOO]- 232.03975 156.0
[M+CH3COO]- 246.05540 180.2
[M+Na-2H]- 208.01622 139.1
[M]+ 187.04100 140.4
[M]- 187.04210 140.4
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