CID 464853

173908-17-3

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

372.01828 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.02556 180.3
[M+Na]+ 395.00750 187.5
[M-H]- 371.01100 186.8
[M+NH4]+ 390.05210 193.0
[M+K]+ 410.98144 180.0
[M+H-H2O]+ 355.01554 178.7
[M+HCOO]- 417.01648 193.1
[M+CH3COO]- 431.03213 203.3
[M+Na-2H]- 392.99295 182.5
[M]+ 372.01773 185.7
[M]- 372.01883 185.7
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.