CID 483870

2-methylthio-5-(3-nitrophenyl)-1,3,4-thiadiazole

Structural Information

Molecular Formula
C9H7N3O2S2
SMILES
CSC1=NN=C(S1)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C9H7N3O2S2/c1-15-9-11-10-8(16-9)6-3-2-4-7(5-6)12(13)14/h2-5H,1H3
InChIKey
RWENGQKPXDQCSR-UHFFFAOYSA-N
Compound name
2-methylsulfanyl-5-(3-nitrophenyl)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.99797 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.00525 148.8
[M+Na]+ 275.98719 158.2
[M-H]- 251.99069 153.9
[M+NH4]+ 271.03179 165.1
[M+K]+ 291.96113 149.4
[M+H-H2O]+ 235.99523 146.1
[M+HCOO]- 297.99617 163.5
[M+CH3COO]- 312.01182 184.7
[M+Na-2H]- 273.97264 152.0
[M]+ 252.99742 149.4
[M]- 252.99852 149.4
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.