CID 11272107

474960-44-6

Structural Information

Molecular Formula
C19H22BrClN2O5S
SMILES
CN1CC[C@H](C1)OC2=C(C=CC(=C2)NS(=O)(=O)C3=C(C=C(C(=C3)OC)OC)Br)Cl
InChI
InChI=1S/C19H22BrClN2O5S/c1-23-7-6-13(11-23)28-16-8-12(4-5-15(16)21)22-29(24,25)19-10-18(27-3)17(26-2)9-14(19)20/h4-5,8-10,13,22H,6-7,11H2,1-3H3/t13-/m1/s1
InChIKey
KQCZCINJGIRLCD-CYBMUJFWSA-N
Compound name
2-bromo-N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxybenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

8
Patents

504.01212 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.01940 199.9
[M+Na]+ 527.00134 202.4
[M+NH4]+ 522.04594 202.4
[M+K]+ 542.97528 202.4
[M-H]- 503.00484 201.7
[M+Na-2H]- 524.98679 202.3
[M]+ 504.01157 200.2
[M]- 504.01267 200.2
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

patents stripe