CID 475643

Chembl300354

Structural Information

Molecular Formula
C18H17NO3S
SMILES
CC1=CC=C(C=C1)C(C2=CN(C=C2)S(=O)(=O)C3=CC=CC=C3)O
InChI
InChI=1S/C18H17NO3S/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/h2-13,18,20H,1H3
InChIKey
BVKBHRITZUIPFU-UHFFFAOYSA-N
Compound name
[1-(benzenesulfonyl)pyrrol-3-yl]-(4-methylphenyl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.09293 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.10021 175.8
[M+Na]+ 350.08215 184.1
[M-H]- 326.08565 183.8
[M+NH4]+ 345.12675 189.9
[M+K]+ 366.05609 178.8
[M+H-H2O]+ 310.09019 168.3
[M+HCOO]- 372.09113 191.8
[M+CH3COO]- 386.10678 201.8
[M+Na-2H]- 348.06760 176.8
[M]+ 327.09238 178.1
[M]- 327.09348 178.1
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.