CID 501112

Schembl7253400

Structural Information

Molecular Formula
C18H22BrNO3S
SMILES
CC(C)C1=CC(=C(C=C1CS(=O)(=O)C2=CC=CC=[N+]2[O-])C(C)C)Br
InChI
InChI=1S/C18H22BrNO3S/c1-12(2)15-10-17(19)16(13(3)4)9-14(15)11-24(22,23)18-7-5-6-8-20(18)21/h5-10,12-13H,11H2,1-4H3
InChIKey
LERZBTYCILLYOK-UHFFFAOYSA-N
Compound name
2-[[4-bromo-2,5-di(propan-2-yl)phenyl]methylsulfonyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

411.05038 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.05766 179.5
[M+Na]+ 434.03960 189.7
[M-H]- 410.04310 186.6
[M+NH4]+ 429.08420 192.8
[M+K]+ 450.01354 172.5
[M+H-H2O]+ 394.04764 182.6
[M+HCOO]- 456.04858 190.7
[M+CH3COO]- 470.06423 209.7
[M+Na-2H]- 432.02505 182.5
[M]+ 411.04983 200.1
[M]- 411.05093 200.1
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

patents stripe