CID 5270865

Benzyl 2-[[5-(5-nitro-2-furyl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate

Structural Information

Molecular Formula
C15H11N3O5S2
SMILES
C1=CC=C(C=C1)COC(=O)CSC2=NN=C(S2)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C15H11N3O5S2/c19-13(22-8-10-4-2-1-3-5-10)9-24-15-17-16-14(25-15)11-6-7-12(23-11)18(20)21/h1-7H,8-9H2
InChIKey
FERMMULRYIWBTB-UHFFFAOYSA-N
Compound name
benzyl 2-[[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.014 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.02128 183.5
[M+Na]+ 400.00322 191.7
[M-H]- 376.00672 193.0
[M+NH4]+ 395.04782 194.7
[M+K]+ 415.97716 184.3
[M+H-H2O]+ 360.01126 180.5
[M+HCOO]- 422.01220 199.2
[M+CH3COO]- 436.02785 203.4
[M+Na-2H]- 397.98867 185.4
[M]+ 377.01345 188.9
[M]- 377.01455 188.9
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.