CID 483890

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

Structural Information

Molecular Formula
C15H15N5O4S2
SMILES
CCCS(=O)(=O)C1=NN=C(S1)CC2=C(C=CC(=C2)[N+](=O)[O-])C3=NC=CN3
InChI
InChI=1S/C15H15N5O4S2/c1-2-7-26(23,24)15-19-18-13(25-15)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
VUHCZHLGEHSMDQ-UHFFFAOYSA-N
Compound name
2-[[2-(1H-imidazol-2-yl)-5-nitrophenyl]methyl]-5-propylsulfonyl-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.05655 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.06383 187.6
[M+Na]+ 416.04577 196.8
[M-H]- 392.04927 193.3
[M+NH4]+ 411.09037 196.5
[M+K]+ 432.01971 186.1
[M+H-H2O]+ 376.05381 184.3
[M+HCOO]- 438.05475 199.5
[M+CH3COO]- 452.07040 204.7
[M+Na-2H]- 414.03122 190.4
[M]+ 393.05600 189.8
[M]- 393.05710 189.8
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.