CID 22492184

Sodium 2-(3-phenyl-1,2,4-thiadiazol-5-yl)acetate

Structural Information

Molecular Formula
C10H8N2O2S
SMILES
C1=CC=C(C=C1)C2=NSC(=N2)CC(=O)O
InChI
InChI=1S/C10H8N2O2S/c13-9(14)6-8-11-10(12-15-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)
InChIKey
OCKTUFNDRKUHQG-UHFFFAOYSA-N
Compound name
2-(3-phenyl-1,2,4-thiadiazol-5-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

82
Patents

220.03065 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.037926 145.3
[M+Na]+ 243.019868 154.6
[M-H]- 219.023374 148.9
[M+NH4]+ 238.064473 162.6
[M+K]+ 258.993808 150.8
[M+H-H2O]+ 203.027910 138.1
[M+HCOO]- 265.028851 162.4
[M+CH3COO]- 279.044501 181.7
[M+Na-2H]- 241.005316 147.4
[M]+ 220.03010142 147.2
[M]- 220.03119858 147.2
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