CID 501153

Schembl11655770

Structural Information

Molecular Formula
C25H37NOS
SMILES
CCCCCCCCCCCC(C1=C(C=CC(=C1)C)C)SC2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C25H37NOS/c1-4-5-6-7-8-9-10-11-12-15-24(23-20-21(2)17-18-22(23)3)28-25-16-13-14-19-26(25)27/h13-14,16-20,24H,4-12,15H2,1-3H3
InChIKey
ZXAUJMIZWRTTHM-UHFFFAOYSA-N
Compound name
2-[1-(2,5-dimethylphenyl)dodecylsulfanyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

399.25958 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.26686 202.8
[M+Na]+ 422.24880 206.1
[M-H]- 398.25230 205.3
[M+NH4]+ 417.29340 212.3
[M+K]+ 438.22274 194.1
[M+H-H2O]+ 382.25684 197.7
[M+HCOO]- 444.25778 215.2
[M+CH3COO]- 458.27343 217.7
[M+Na-2H]- 420.23425 200.3
[M]+ 399.25903 205.9
[M]- 399.26013 205.9
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