CID 17603739

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

Structural Information

Molecular Formula
C10H9N3O2S
SMILES
COC(=O)C1=CC=C(C=C1)C2=NN=C(S2)N
InChI
InChI=1S/C10H9N3O2S/c1-15-9(14)7-4-2-6(3-5-7)8-12-13-10(11)16-8/h2-5H,1H3,(H2,11,13)
InChIKey
FFWNJSLCIGAQEI-UHFFFAOYSA-N
Compound name
methyl 4-(5-amino-1,3,4-thiadiazol-2-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

235.04155 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.048826 149.2
[M+Na]+ 258.030768 159.0
[M-H]- 234.034274 154.0
[M+NH4]+ 253.075373 166.4
[M+K]+ 274.004708 155.5
[M+H-H2O]+ 218.038810 141.6
[M+HCOO]- 280.039751 168.1
[M+CH3COO]- 294.055401 189.0
[M+Na-2H]- 256.016216 150.7
[M]+ 235.04100142 151.6
[M]- 235.04209858 151.6
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