CID 483883

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

Structural Information

Molecular Formula
C9H7N3O4S2
SMILES
CS(=O)(=O)C1=NN=C(S1)C2=CC(=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C9H7N3O4S2/c1-18(15,16)9-11-10-8(17-9)6-3-2-4-7(5-6)12(13)14/h2-5H,1H3
InChIKey
NKGVBLDUXGNUFK-UHFFFAOYSA-N
Compound name
2-methylsulfonyl-5-(3-nitrophenyl)-1,3,4-thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.9878 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.99508 158.7
[M+Na]+ 307.97702 168.0
[M-H]- 283.98052 163.9
[M+NH4]+ 303.02162 173.2
[M+K]+ 323.95096 159.3
[M+H-H2O]+ 267.98506 156.2
[M+HCOO]- 329.98600 172.4
[M+CH3COO]- 344.00165 187.1
[M+Na-2H]- 305.96247 163.7
[M]+ 284.98725 159.8
[M]- 284.98835 159.8
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.