CID 483875

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

Structural Information

Molecular Formula
C13H11N5O2S2
SMILES
CSC1=NN=C(S1)CC2=C(C=CC(=C2)[N+](=O)[O-])C3=NC=CN3
InChI
InChI=1S/C13H11N5O2S2/c1-21-13-17-16-11(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
FPEVLBPTHNZMEQ-UHFFFAOYSA-N
Compound name
2-[[2-(1H-imidazol-2-yl)-5-nitrophenyl]methyl]-5-methylsulfanyl-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.03543 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.04271 168.5
[M+Na]+ 356.02465 179.1
[M-H]- 332.02815 174.3
[M+NH4]+ 351.06925 180.4
[M+K]+ 371.99859 168.3
[M+H-H2O]+ 316.03269 165.2
[M+HCOO]- 378.03363 182.0
[M+CH3COO]- 392.04928 196.4
[M+Na-2H]- 354.01010 170.2
[M]+ 333.03488 169.9
[M]- 333.03598 169.9
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.