CID 501149

1-oxido-2-[1-(3,4,5-trimethylphenyl)octylsulfanyl]pyridin-1-ium

Structural Information

Molecular Formula
C22H31NOS
SMILES
CCCCCCCC(C1=CC(=C(C(=C1)C)C)C)SC2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C22H31NOS/c1-5-6-7-8-9-12-21(25-22-13-10-11-14-23(22)24)20-15-17(2)19(4)18(3)16-20/h10-11,13-16,21H,5-9,12H2,1-4H3
InChIKey
JJVNUJIPDJRSNZ-UHFFFAOYSA-N
Compound name
1-oxido-2-[1-(3,4,5-trimethylphenyl)octylsulfanyl]pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.21265 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.21993 188.8
[M+Na]+ 380.20187 194.3
[M-H]- 356.20537 192.3
[M+NH4]+ 375.24647 200.4
[M+K]+ 396.17581 183.1
[M+H-H2O]+ 340.20991 184.6
[M+HCOO]- 402.21085 202.2
[M+CH3COO]- 416.22650 210.0
[M+Na-2H]- 378.18732 187.2
[M]+ 357.21210 191.4
[M]- 357.21320 191.4
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.