CID 479486

[4-pyridin-4-yl-1-(toluene-4-sulfonyl)-1h-pyrrol-3-yl]-methanol

Structural Information

Molecular Formula
C17H16N2O3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2C=C(C(=C2)C3=CC=NC=C3)CO
InChI
InChI=1S/C17H16N2O3S/c1-13-2-4-16(5-3-13)23(21,22)19-10-15(12-20)17(11-19)14-6-8-18-9-7-14/h2-11,20H,12H2,1H3
InChIKey
CMKUZQRKGDNAKJ-UHFFFAOYSA-N
Compound name
[1-(4-methylphenyl)sulfonyl-4-pyridin-4-ylpyrrol-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.08817 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.09545 175.9
[M+Na]+ 351.07739 185.9
[M-H]- 327.08089 183.0
[M+NH4]+ 346.12199 188.9
[M+K]+ 367.05133 179.9
[M+H-H2O]+ 311.08543 167.8
[M+HCOO]- 373.08637 191.9
[M+CH3COO]- 387.10202 201.9
[M+Na-2H]- 349.06284 177.6
[M]+ 328.08762 179.2
[M]- 328.08872 179.2
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.