CID 5270863

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

Structural Information

Molecular Formula
C9H7N3O5S2
SMILES
COC(=O)CSC1=NN=C(S1)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C9H7N3O5S2/c1-16-7(13)4-18-9-11-10-8(19-9)5-2-3-6(17-5)12(14)15/h2-3H,4H2,1H3
InChIKey
XEGSHNPBIPTEOV-UHFFFAOYSA-N
Compound name
methyl 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

300.98273 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.99001 162.5
[M+Na]+ 323.97195 172.0
[M-H]- 299.97545 169.1
[M+NH4]+ 319.01655 177.1
[M+K]+ 339.94589 166.1
[M+H-H2O]+ 283.97999 160.6
[M+HCOO]- 345.98093 178.4
[M+CH3COO]- 359.99658 190.0
[M+Na-2H]- 321.95740 164.7
[M]+ 300.98218 168.2
[M]- 300.98328 168.2
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

No patent data available for this compound.