CID 497325

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

Structural Information

Molecular Formula
C16H17ClN2O5S2
SMILES
CCOC(=O)C1=CC=CN1S(=O)(=O)C2=C(C=CC(=C2)Cl)NC(=O)CSC
InChI
InChI=1S/C16H17ClN2O5S2/c1-3-24-16(21)13-5-4-8-19(13)26(22,23)14-9-11(17)6-7-12(14)18-15(20)10-25-2/h4-9H,3,10H2,1-2H3,(H,18,20)
InChIKey
JOKSFISIQULZGM-UHFFFAOYSA-N
Compound name
ethyl 1-[5-chloro-2-[(2-methylsulfanylacetyl)amino]phenyl]sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.02673 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.03401 193.2
[M+Na]+ 439.01595 201.0
[M-H]- 415.01945 199.1
[M+NH4]+ 434.06055 205.4
[M+K]+ 454.98989 195.2
[M+H-H2O]+ 399.02399 187.2
[M+HCOO]- 461.02493 200.4
[M+CH3COO]- 475.04058 218.3
[M+Na-2H]- 437.00140 191.6
[M]+ 416.02618 202.1
[M]- 416.02728 202.1
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.