CID 477804

Bdbm2399

Structural Information

Molecular Formula
C14H15ClN2O5S
SMILES
CCOC(=O)C1=CC(=CN1S(=O)(=O)C2=C(C=CC(=C2)Cl)N)CO
InChI
InChI=1S/C14H15ClN2O5S/c1-2-22-14(19)12-5-9(8-18)7-17(12)23(20,21)13-6-10(15)3-4-11(13)16/h3-7,18H,2,8,16H2,1H3
InChIKey
DCYHTVBANKVNJX-UHFFFAOYSA-N
Compound name
ethyl 1-(2-amino-5-chlorophenyl)sulfonyl-4-(hydroxymethyl)pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.03903 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.04631 178.4
[M+Na]+ 381.02825 187.9
[M-H]- 357.03175 183.4
[M+NH4]+ 376.07285 192.1
[M+K]+ 397.00219 182.6
[M+H-H2O]+ 341.03629 172.6
[M+HCOO]- 403.03723 190.3
[M+CH3COO]- 417.05288 207.5
[M+Na-2H]- 379.01370 177.6
[M]+ 358.03848 184.8
[M]- 358.03958 184.8
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.