CID 133540344

3-(2-methoxyethyl)-5-(3-methyl-4-nitrophenoxy)-1,2,4-thiadiazole

Structural Information

Molecular Formula
C12H13N3O4S
SMILES
CC1=C(C=CC(=C1)OC2=NC(=NS2)CCOC)[N+](=O)[O-]
InChI
InChI=1S/C12H13N3O4S/c1-8-7-9(3-4-10(8)15(16)17)19-12-13-11(14-20-12)5-6-18-2/h3-4,7H,5-6H2,1-2H3
InChIKey
XZPZERXJEQVTBE-UHFFFAOYSA-N
Compound name
3-(2-methoxyethyl)-5-(3-methyl-4-nitrophenoxy)-1,2,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.06268 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.06996 163.9
[M+Na]+ 318.05190 172.0
[M-H]- 294.05540 169.0
[M+NH4]+ 313.09650 178.1
[M+K]+ 334.02584 164.9
[M+H-H2O]+ 278.05994 160.1
[M+HCOO]- 340.06088 183.4
[M+CH3COO]- 354.07653 194.0
[M+Na-2H]- 316.03735 167.5
[M]+ 295.06213 168.1
[M]- 295.06323 168.1
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.