CID 45391330

3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1-benzofuran-2-carboxylic acid

Structural Information

Molecular Formula
C13H10N2O3S2
SMILES
CC1=NN=C(S1)SCC2=C(OC3=CC=CC=C32)C(=O)O
InChI
InChI=1S/C13H10N2O3S2/c1-7-14-15-13(20-7)19-6-9-8-4-2-3-5-10(8)18-11(9)12(16)17/h2-5H,6H2,1H3,(H,16,17)
InChIKey
BTAWZOYWKHBKQZ-UHFFFAOYSA-N
Compound name
3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.01328 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.02056 164.7
[M+Na]+ 329.00250 177.5
[M-H]- 305.00600 171.2
[M+NH4]+ 324.04710 181.5
[M+K]+ 344.97644 173.7
[M+H-H2O]+ 289.01054 160.2
[M+HCOO]- 351.01148 177.6
[M+CH3COO]- 365.02713 177.6
[M+Na-2H]- 326.98795 164.5
[M]+ 306.01273 173.1
[M]- 306.01383 173.1
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.