CID 497327

Ethyl 1-[5-chloro-2-[[2-(methylamino)acetyl]amino]phenyl]sulfonylpyrrole-2-carboxylate

Structural Information

Molecular Formula
C16H18ClN3O5S
SMILES
CCOC(=O)C1=CC=CN1S(=O)(=O)C2=C(C=CC(=C2)Cl)NC(=O)CNC
InChI
InChI=1S/C16H18ClN3O5S/c1-3-25-16(22)13-5-4-8-20(13)26(23,24)14-9-11(17)6-7-12(14)19-15(21)10-18-2/h4-9,18H,3,10H2,1-2H3,(H,19,21)
InChIKey
XYGOUIOLAMOIOA-UHFFFAOYSA-N
Compound name
ethyl 1-[5-chloro-2-[[2-(methylamino)acetyl]amino]phenyl]sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.06558 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.07286 190.1
[M+Na]+ 422.05480 197.3
[M-H]- 398.05830 196.3
[M+NH4]+ 417.09940 202.3
[M+K]+ 438.02874 192.8
[M+H-H2O]+ 382.06284 183.1
[M+HCOO]- 444.06378 203.7
[M+CH3COO]- 458.07943 219.5
[M+Na-2H]- 420.04025 190.2
[M]+ 399.06503 197.6
[M]- 399.06613 197.6
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.