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]+ 236.04883 149.2
[M+Na]+ 258.03077 159.0
[M-H]- 234.03427 154.0
[M+NH4]+ 253.07537 166.4
[M+K]+ 274.00471 155.5
[M+H-H2O]+ 218.03881 141.6
[M+HCOO]- 280.03975 168.1
[M+CH3COO]- 294.05540 189.0
[M+Na-2H]- 256.01622 150.7
[M]+ 235.04100 151.6
[M]- 235.04210 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