CID 71440945

2-chloro-5-methanesulfonyl-3-nitrothiophene

Structural Information

Molecular Formula
C5H4ClNO4S2
SMILES
CS(=O)(=O)C1=CC(=C(S1)Cl)[N+](=O)[O-]
InChI
InChI=1S/C5H4ClNO4S2/c1-13(10,11)4-2-3(7(8)9)5(6)12-4/h2H,1H3
InChIKey
YOKQNIITLXOXNG-UHFFFAOYSA-N
Compound name
2-chloro-5-methylsulfonyl-3-nitrothiophene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

240.92703 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.934306 146.4
[M+Na]+ 263.916248 156.0
[M-H]- 239.919754 151.0
[M+NH4]+ 258.960853 166.2
[M+K]+ 279.890188 147.6
[M+H-H2O]+ 223.924290 147.3
[M+HCOO]- 285.925231 157.3
[M+CH3COO]- 299.940881 177.9
[M+Na-2H]- 261.901696 149.7
[M]+ 240.92648142 149.3
[M]- 240.92757858 149.3
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

patents stripe