CID 483880

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

Structural Information

Molecular Formula
C13H11N5O3S2
SMILES
CS(=O)C1=NN=C(S1)CC2=C(C=CC(=C2)[N+](=O)[O-])C3=NC=CN3
InChI
InChI=1S/C13H11N5O3S2/c1-23(21)13-17-16-11(22-13)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
OOAAAWPCGMPBCX-UHFFFAOYSA-N
Compound name
2-[[2-(1H-imidazol-2-yl)-5-nitrophenyl]methyl]-5-methylsulfinyl-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.03033 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.03761 172.5
[M+Na]+ 372.01955 182.3
[M-H]- 348.02305 178.3
[M+NH4]+ 367.06415 183.3
[M+K]+ 387.99349 172.0
[M+H-H2O]+ 332.02759 169.2
[M+HCOO]- 394.02853 185.2
[M+CH3COO]- 408.04418 198.3
[M+Na-2H]- 370.00500 173.6
[M]+ 349.02978 173.8
[M]- 349.03088 173.8
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.