CID 464851

173908-16-2

Structural Information

Molecular Formula
C14H13ClN2O6S
SMILES
CCCOC(=O)C1=CC=CN1S(=O)(=O)C2=C(C=CC(=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C14H13ClN2O6S/c1-2-8-23-14(18)12-4-3-7-16(12)24(21,22)13-9-10(15)5-6-11(13)17(19)20/h3-7,9H,2,8H2,1H3
InChIKey
SZWOCPAHDUVODE-UHFFFAOYSA-N
Compound name
propyl 1-(5-chloro-2-nitrophenyl)sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

372.01828 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.02556 181.9
[M+Na]+ 395.00750 189.4
[M-H]- 371.01100 188.2
[M+NH4]+ 390.05210 194.7
[M+K]+ 410.98144 181.3
[M+H-H2O]+ 355.01554 180.0
[M+HCOO]- 417.01648 195.6
[M+CH3COO]- 431.03213 202.6
[M+Na-2H]- 392.99295 184.9
[M]+ 372.01773 187.7
[M]- 372.01883 187.7
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

No patent data available for this compound.