CID 497338

Ethyl 1-[5-chloro-2-[(4-methylbenzoyl)amino]phenyl]sulfonylpyrrole-2-carboxylate

Structural Information

Molecular Formula
C21H19ClN2O5S
SMILES
CCOC(=O)C1=CC=CN1S(=O)(=O)C2=C(C=CC(=C2)Cl)NC(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C21H19ClN2O5S/c1-3-29-21(26)18-5-4-12-24(18)30(27,28)19-13-16(22)10-11-17(19)23-20(25)15-8-6-14(2)7-9-15/h4-13H,3H2,1-2H3,(H,23,25)
InChIKey
ADTXQISWDBTRIO-UHFFFAOYSA-N
Compound name
ethyl 1-[5-chloro-2-[(4-methylbenzoyl)amino]phenyl]sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.0703 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.07758 203.4
[M+Na]+ 469.05952 211.6
[M-H]- 445.06302 213.0
[M+NH4]+ 464.10412 213.9
[M+K]+ 485.03346 206.1
[M+H-H2O]+ 429.06756 195.6
[M+HCOO]- 491.06850 215.8
[M+CH3COO]- 505.08415 226.3
[M+Na-2H]- 467.04497 202.1
[M]+ 446.06975 211.5
[M]- 446.07085 211.5
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.