CID 483877

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

Structural Information

Molecular Formula
C15H15N5O2S2
SMILES
CCCSC1=NN=C(S1)CC2=C(C=CC(=C2)[N+](=O)[O-])C3=NC=CN3
InChI
InChI=1S/C15H15N5O2S2/c1-2-7-23-15-19-18-13(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
ZTKBMPVEELMLAK-UHFFFAOYSA-N
Compound name
2-[[2-(1H-imidazol-2-yl)-5-nitrophenyl]methyl]-5-propylsulfanyl-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.0667 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.07398 176.7
[M+Na]+ 384.05592 186.3
[M-H]- 360.05942 182.1
[M+NH4]+ 379.10052 187.4
[M+K]+ 400.02986 175.1
[M+H-H2O]+ 344.06396 173.0
[M+HCOO]- 406.06490 189.6
[M+CH3COO]- 420.08055 202.1
[M+Na-2H]- 382.04137 177.5
[M]+ 361.06615 178.6
[M]- 361.06725 178.6
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.