CID 2801235

Tri-1

Structural Information

Molecular Formula
C12H9ClN2O5S
SMILES
COC1=NC(=C(C=C1)[N+](=O)[O-])S(=O)(=O)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H9ClN2O5S/c1-20-11-7-6-10(15(16)17)12(14-11)21(18,19)9-4-2-8(13)3-5-9/h2-7H,1H3
InChIKey
PRKWNRUVAZZHPH-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)sulfonyl-6-methoxy-3-nitropyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

206
Patents

327.99207 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.999346 166.8
[M+Na]+ 350.981288 175.5
[M-H]- 326.984794 173.1
[M+NH4]+ 346.025893 179.7
[M+K]+ 366.955228 166.9
[M+H-H2O]+ 310.989330 164.3
[M+HCOO]- 372.990271 181.0
[M+CH3COO]- 387.005921 195.7
[M+Na-2H]- 348.966736 173.5
[M]+ 327.99152142 171.2
[M]- 327.99261858 171.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe