CID 501151

Schembl5953208

Structural Information

Molecular Formula
C21H29NOS
SMILES
CCCCCCCC(C1=C(C=CC(=C1)C)C)SC2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C21H29NOS/c1-4-5-6-7-8-11-20(19-16-17(2)13-14-18(19)3)24-21-12-9-10-15-22(21)23/h9-10,12-16,20H,4-8,11H2,1-3H3
InChIKey
RHAJSJDCKAOSTB-UHFFFAOYSA-N
Compound name
2-[1-(2,5-dimethylphenyl)octylsulfanyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

343.197 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.20428 184.7
[M+Na]+ 366.18622 189.8
[M-H]- 342.18972 188.1
[M+NH4]+ 361.23082 196.6
[M+K]+ 382.16016 178.8
[M+H-H2O]+ 326.19426 180.5
[M+HCOO]- 388.19520 198.5
[M+CH3COO]- 402.21085 205.9
[M+Na-2H]- 364.17167 184.2
[M]+ 343.19645 186.5
[M]- 343.19755 186.5
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