CID 483882

2-[[2-(1h-imidazol-2-yl)-5-nitro-phenyl]methyl]-5-propylsulfinyl-1,3,4-thiadiazole

Structural Information

Molecular Formula
C15H15N5O3S2
SMILES
CCCS(=O)C1=NN=C(S1)CC2=C(C=CC(=C2)[N+](=O)[O-])C3=NC=CN3
InChI
InChI=1S/C15H15N5O3S2/c1-2-7-25(23)15-19-18-13(24-15)9-10-8-11(20(21)22)3-4-12(10)14-16-5-6-17-14/h3-6,8H,2,7,9H2,1H3,(H,16,17)
InChIKey
DKLRSBCPWHFWFD-UHFFFAOYSA-N
Compound name
2-[[2-(1H-imidazol-2-yl)-5-nitrophenyl]methyl]-5-propylsulfinyl-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.06165 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.06893 180.6
[M+Na]+ 400.05087 189.6
[M-H]- 376.05437 186.1
[M+NH4]+ 395.09547 190.3
[M+K]+ 416.02481 178.9
[M+H-H2O]+ 360.05891 177.0
[M+HCOO]- 422.05985 192.7
[M+CH3COO]- 436.07550 204.0
[M+Na-2H]- 398.03632 181.0
[M]+ 377.06110 182.6
[M]- 377.06220 182.6
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.