CID 515924

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

Structural Information

Molecular Formula
C14H11ClN2O4S
SMILES
C#CCOC(=O)C1=CC=CN1S(=O)(=O)C2=C(C=CC(=C2)Cl)N
InChI
InChI=1S/C14H11ClN2O4S/c1-2-8-21-14(18)12-4-3-7-17(12)22(19,20)13-9-10(15)5-6-11(13)16/h1,3-7,9H,8,16H2
InChIKey
NSRZIQGGNNZFQZ-UHFFFAOYSA-N
Compound name
prop-2-ynyl 1-(2-amino-5-chlorophenyl)sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.01282 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.02010 184.9
[M+Na]+ 361.00204 196.9
[M-H]- 337.00554 189.0
[M+NH4]+ 356.04664 198.1
[M+K]+ 376.97598 190.5
[M+H-H2O]+ 321.01008 172.5
[M+HCOO]- 383.01102 192.9
[M+CH3COO]- 397.02667 210.2
[M+Na-2H]- 358.98749 182.9
[M]+ 338.01227 184.3
[M]- 338.01337 184.3
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.