CID 113909

63816-17-1

Structural Information

Molecular Formula
C15H20NOSSe
SMILES
CCC(=CC1=[N+](C2=C([Se]1)C=CC(=C2)OC)CC)SC
InChI
InChI=1S/C15H20NOSSe/c1-5-12(18-4)10-15-16(6-2)13-9-11(17-3)7-8-14(13)19-15/h7-10H,5-6H2,1-4H3/q+1
InChIKey
CXRBZGZMEJKANI-UHFFFAOYSA-N
Compound name
3-ethyl-5-methoxy-2-(2-methylsulfanylbut-1-enyl)-1,3-benzoselenazol-3-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.0431 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.05038 177.2
[M+Na]+ 365.03232 186.4
[M-H]- 341.03582 180.9
[M+NH4]+ 360.07692 195.5
[M+K]+ 381.00626 175.9
[M+H-H2O]+ 325.04036 172.9
[M+HCOO]- 387.04130 193.5
[M+CH3COO]- 401.05695 196.1
[M+Na-2H]- 363.01777 178.1
[M]+ 342.04255 183.1
[M]- 342.04365 183.1
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

No patent data available for this compound.