CID 501083

62382-06-3

Structural Information

Molecular Formula
C18H23NO2S
SMILES
CC(C)C1=CC(=C(C=C1)C(C)C)CS(=O)C2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C18H23NO2S/c1-13(2)15-8-9-17(14(3)4)16(11-15)12-22(21)18-7-5-6-10-19(18)20/h5-11,13-14H,12H2,1-4H3
InChIKey
MGUXULOEAVUBNJ-UHFFFAOYSA-N
Compound name
2-[[2,5-di(propan-2-yl)phenyl]methylsulfinyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

317.14496 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.15224 172.8
[M+Na]+ 340.13418 178.6
[M-H]- 316.13768 176.9
[M+NH4]+ 335.17878 185.4
[M+K]+ 356.10812 169.3
[M+H-H2O]+ 300.14222 169.5
[M+HCOO]- 362.14316 185.9
[M+CH3COO]- 376.15881 199.5
[M+Na-2H]- 338.11963 172.1
[M]+ 317.14441 173.1
[M]- 317.14551 173.1
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