CID 47305

64145-06-8

Structural Information

Molecular Formula
C10H8N2O2S2
SMILES
C1=CC=C(C=C1)C2=NN=C(S2)SCC(=O)O
InChI
InChI=1S/C10H8N2O2S2/c13-8(14)6-15-10-12-11-9(16-10)7-4-2-1-3-5-7/h1-5H,6H2,(H,13,14)
InChIKey
KASGLGRECIHPOP-UHFFFAOYSA-N
Compound name
2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.00272 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.009996 150.8
[M+Na]+ 274.991938 160.5
[M-H]- 250.995444 154.2
[M+NH4]+ 270.036543 167.2
[M+K]+ 290.965878 155.4
[M+H-H2O]+ 234.999980 144.3
[M+HCOO]- 297.000921 162.5
[M+CH3COO]- 311.016571 162.6
[M+Na-2H]- 272.977386 150.9
[M]+ 252.00217142 153.7
[M]- 252.00326858 153.7
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

No patent data available for this compound.