CID 475639

Chembl61187

Structural Information

Molecular Formula
C18H15NO3S
SMILES
CC1=CC=C(C=C1)C(=O)C2=CN(C=C2)S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C18H15NO3S/c1-14-7-9-15(10-8-14)18(20)16-11-12-19(13-16)23(21,22)17-5-3-2-4-6-17/h2-13H,1H3
InChIKey
JXOXUPCGRKCWKC-UHFFFAOYSA-N
Compound name
[1-(benzenesulfonyl)pyrrol-3-yl]-(4-methylphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

325.07727 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.08455 175.5
[M+Na]+ 348.06649 184.6
[M-H]- 324.06999 184.9
[M+NH4]+ 343.11109 190.2
[M+K]+ 364.04043 179.4
[M+H-H2O]+ 308.07453 167.6
[M+HCOO]- 370.07547 193.1
[M+CH3COO]- 384.09112 203.4
[M+Na-2H]- 346.05194 176.7
[M]+ 325.07672 178.9
[M]- 325.07782 178.9
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

patents stripe