CID 464857

173908-19-5

Structural Information

Molecular Formula
C18H13ClN2O6S
SMILES
C1=CC=C(C=C1)COC(=O)C2=CC=CN2S(=O)(=O)C3=C(C=CC(=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C18H13ClN2O6S/c19-14-8-9-15(21(23)24)17(11-14)28(25,26)20-10-4-7-16(20)18(22)27-12-13-5-2-1-3-6-13/h1-11H,12H2
InChIKey
YJLFRTUJUFTFAB-UHFFFAOYSA-N
Compound name
benzyl 1-(5-chloro-2-nitrophenyl)sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.01828 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.02556 195.3
[M+Na]+ 443.00750 202.0
[M-H]- 419.01100 204.6
[M+NH4]+ 438.05210 205.5
[M+K]+ 458.98144 193.0
[M+H-H2O]+ 403.01554 191.9
[M+HCOO]- 465.01648 209.0
[M+CH3COO]- 479.03213 210.6
[M+Na-2H]- 440.99295 198.7
[M]+ 420.01773 200.1
[M]- 420.01883 200.1
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

No patent data available for this compound.