CID 162652039

Mt kari-in-2

Structural Information

Molecular Formula
C14H11N5O4S2
SMILES
COC1=CC=C(C=C1)NC(=S)NC2=NN=C(S2)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C14H11N5O4S2/c1-22-9-4-2-8(3-5-9)15-13(24)16-14-18-17-12(25-14)10-6-7-11(23-10)19(20)21/h2-7H,1H3,(H2,15,16,18,24)
InChIKey
YEELHMPVDFYKPL-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)-3-[5-(5-nitrofuran-2-yl)-1,3,4-thiadiazol-2-yl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

377.02524 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.03252 179.8
[M+Na]+ 400.01446 187.4
[M-H]- 376.01796 189.3
[M+NH4]+ 395.05906 190.5
[M+K]+ 415.98840 179.0
[M+H-H2O]+ 360.02250 176.3
[M+HCOO]- 422.02344 197.1
[M+CH3COO]- 436.03909 208.5
[M+Na-2H]- 397.99991 183.8
[M]+ 377.02469 182.4
[M]- 377.02579 182.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.