CID 464855

173908-18-4

Structural Information

Molecular Formula
C14H11ClN2O6S
SMILES
C=CCOC(=O)C1=CC=CN1S(=O)(=O)C2=C(C=CC(=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C14H11ClN2O6S/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/h2-7,9H,1,8H2
InChIKey
LNVIFJYANUSOTL-UHFFFAOYSA-N
Compound name
prop-2-enyl 1-(5-chloro-2-nitrophenyl)sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

370.00262 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.00990 181.5
[M+Na]+ 392.99184 189.3
[M-H]- 368.99534 187.9
[M+NH4]+ 388.03644 194.3
[M+K]+ 408.96578 180.5
[M+H-H2O]+ 352.99988 179.7
[M+HCOO]- 415.00082 195.4
[M+CH3COO]- 429.01647 201.7
[M+Na-2H]- 390.97729 184.4
[M]+ 370.00207 186.6
[M]- 370.00317 186.6
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.