CID 3067591

1,2-benzisoselenazol-3(2h)-one, 2-(4-phenylbutyl)-

Structural Information

Molecular Formula
C17H17NOSe
SMILES
C1=CC=C(C=C1)CCCCN2C(=O)C3=CC=CC=C3[Se]2
InChI
InChI=1S/C17H17NOSe/c19-17-15-11-4-5-12-16(15)20-18(17)13-7-6-10-14-8-2-1-3-9-14/h1-5,8-9,11-12H,6-7,10,13H2
InChIKey
ZXGGIJPIROCVGY-UHFFFAOYSA-N
Compound name
2-(4-phenylbutyl)-1,2-benzoselenazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

331.04755 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.05483 173.4
[M+Na]+ 354.03677 182.3
[M-H]- 330.04027 179.4
[M+NH4]+ 349.08137 190.9
[M+K]+ 370.01071 176.0
[M+H-H2O]+ 314.04481 164.4
[M+HCOO]- 376.04575 196.8
[M+CH3COO]- 390.06140 185.2
[M+Na-2H]- 352.02222 177.7
[M]+ 331.04700 176.7
[M]- 331.04810 176.7
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