CID 515912

Cyclopropylmethyl 1-(5-chloro-2-nitro-phenyl)sulfonylpyrrole-2-carboxylate

Structural Information

Molecular Formula
C15H13ClN2O6S
SMILES
C1CC1COC(=O)C2=CC=CN2S(=O)(=O)C3=C(C=CC(=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C15H13ClN2O6S/c16-11-5-6-12(18(20)21)14(8-11)25(22,23)17-7-1-2-13(17)15(19)24-9-10-3-4-10/h1-2,5-8,10H,3-4,9H2
InChIKey
KSSORYRWCWHAFO-UHFFFAOYSA-N
Compound name
cyclopropylmethyl 1-(5-chloro-2-nitrophenyl)sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

384.01828 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.02556 176.0
[M+Na]+ 407.00750 184.1
[M-H]- 383.01100 185.2
[M+NH4]+ 402.05210 183.5
[M+K]+ 422.98144 174.6
[M+H-H2O]+ 367.01554 174.2
[M+HCOO]- 429.01648 189.9
[M+CH3COO]- 443.03213 206.5
[M+Na-2H]- 404.99295 179.4
[M]+ 384.01773 182.9
[M]- 384.01883 182.9
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.