CID 483888

2-[(2-imidazol-2-yl-5-nitrophenyl)methyl]-5-(methylsulfonyl)-1,3,4-thiadiazole

Structural Information

Molecular Formula
C13H11N5O4S2
SMILES
CS(=O)(=O)C1=NN=C(S1)CC2=C(C=CC(=C2)[N+](=O)[O-])C3=NC=CN3
InChI
InChI=1S/C13H11N5O4S2/c1-24(21,22)13-17-16-11(23-13)7-8-6-9(18(19)20)2-3-10(8)12-14-4-5-15-12/h2-6H,7H2,1H3,(H,14,15)
InChIKey
UGEPZEYQDQOIBZ-UHFFFAOYSA-N
Compound name
2-[[2-(1H-imidazol-2-yl)-5-nitrophenyl]methyl]-5-methylsulfonyl-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.02524 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.03252 179.5
[M+Na]+ 388.01446 189.6
[M-H]- 364.01796 185.5
[M+NH4]+ 383.05906 189.5
[M+K]+ 403.98840 179.3
[M+H-H2O]+ 348.02250 176.6
[M+HCOO]- 410.02344 192.0
[M+CH3COO]- 424.03909 199.1
[M+Na-2H]- 385.99991 183.0
[M]+ 365.02469 181.1
[M]- 365.02579 181.1
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.