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]+ 202.064476 142.0
[M+Na]+ 224.046418 150.5
[M-H]- 200.049924 143.0
[M+NH4]+ 219.091023 160.5
[M+K]+ 240.020358 148.6
[M+H-H2O]+ 184.054460 134.9
[M+HCOO]- 246.055401 160.1
[M+CH3COO]- 260.071051 183.2
[M+Na-2H]- 222.031866 143.0
[M]+ 201.05665142 145.2
[M]- 201.05774858 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