CID 464719

173908-39-9

Structural Information

Molecular Formula
C18H15ClN2O4S
SMILES
C1=CC=C(C=C1)COC(=O)C2=CC=CN2S(=O)(=O)C3=C(C=CC(=C3)Cl)N
InChI
InChI=1S/C18H15ClN2O4S/c19-14-8-9-15(20)17(11-14)26(23,24)21-10-4-7-16(21)18(22)25-12-13-5-2-1-3-6-13/h1-11H,12,20H2
InChIKey
UHFYWBAOQUDLCX-UHFFFAOYSA-N
Compound name
benzyl 1-(2-amino-5-chlorophenyl)sulfonylpyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

390.0441 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.05138 189.3
[M+Na]+ 413.03332 198.5
[M-H]- 389.03682 198.4
[M+NH4]+ 408.07792 201.8
[M+K]+ 429.00726 192.3
[M+H-H2O]+ 373.04136 181.7
[M+HCOO]- 435.04230 202.8
[M+CH3COO]- 449.05795 214.2
[M+Na-2H]- 411.01877 189.6
[M]+ 390.04355 194.9
[M]- 390.04465 194.9
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.