CID 475654

Chembl60866

Structural Information

Molecular Formula
C21H21Cl2NO3S
SMILES
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N2C=CC(=C2)C(C3=C(C=C(C=C3)Cl)Cl)O
InChI
InChI=1S/C21H21Cl2NO3S/c1-21(2,3)15-4-7-17(8-5-15)28(26,27)24-11-10-14(13-24)20(25)18-9-6-16(22)12-19(18)23/h4-13,20,25H,1-3H3
InChIKey
QMPJRYMGSCTDQY-UHFFFAOYSA-N
Compound name
[1-(4-tert-butylphenyl)sulfonylpyrrol-3-yl]-(2,4-dichlorophenyl)methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.06192 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.06920 200.5
[M+Na]+ 460.05114 210.1
[M-H]- 436.05464 208.5
[M+NH4]+ 455.09574 212.2
[M+K]+ 476.02508 202.8
[M+H-H2O]+ 420.05918 194.2
[M+HCOO]- 482.06012 204.2
[M+CH3COO]- 496.07577 220.3
[M+Na-2H]- 458.03659 199.0
[M]+ 437.06137 207.4
[M]- 437.06247 207.4
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.