CID 515914

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

Structural Information

Molecular Formula
C16H15ClN2O6S
SMILES
C1CCC(C1)OC(=O)C2=CC=CN2S(=O)(=O)C3=C(C=CC(=C3)Cl)[N+](=O)[O-]
InChI
InChI=1S/C16H15ClN2O6S/c17-11-7-8-13(19(21)22)15(10-11)26(23,24)18-9-3-6-14(18)16(20)25-12-4-1-2-5-12/h3,6-10,12H,1-2,4-5H2
InChIKey
WESCOOMFTRXIOJ-UHFFFAOYSA-N
Compound name
cyclopentyl 1-(5-chloro-2-nitrophenyl)sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.03394 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.04122 192.6
[M+Na]+ 421.02316 198.3
[M-H]- 397.02666 201.9
[M+NH4]+ 416.06776 205.6
[M+K]+ 436.99710 190.6
[M+H-H2O]+ 381.03120 190.9
[M+HCOO]- 443.03214 205.0
[M+CH3COO]- 457.04779 205.4
[M+Na-2H]- 419.00861 193.1
[M]+ 398.03339 195.0
[M]- 398.03449 195.0
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.