CID 515913

Prop-2-ynyl 1-(5-chloro-2-nitro-phenyl)sulfonylpyrrole-2-carboxylate

Structural Information

Molecular Formula
C14H9ClN2O6S
SMILES
C#CCOC(=O)C1=CC=CN1S(=O)(=O)C2=C(C=CC(=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C14H9ClN2O6S/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/h1,3-7,9H,8H2
InChIKey
HZGODPWVXHPKRG-UHFFFAOYSA-N
Compound name
prop-2-ynyl 1-(5-chloro-2-nitrophenyl)sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

367.987 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.99428 193.7
[M+Na]+ 390.97622 203.7
[M-H]- 366.97972 197.8
[M+NH4]+ 386.02082 204.7
[M+K]+ 406.95016 194.5
[M+H-H2O]+ 350.98426 185.0
[M+HCOO]- 412.98520 201.9
[M+CH3COO]- 427.00085 207.0
[M+Na-2H]- 388.96167 194.0
[M]+ 367.98645 192.4
[M]- 367.98755 192.4
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.