CID 371757

Nsc646200

Structural Information

Molecular Formula
C14H21NO4Se
SMILES
CCC(C(OCC)OCC)[Se]C1=CC=CC=C1[N+](=O)[O-]
InChI
InChI=1S/C14H21NO4Se/c1-4-12(14(18-5-2)19-6-3)20-13-10-8-7-9-11(13)15(16)17/h7-10,12,14H,4-6H2,1-3H3
InChIKey
KTHWBZRYNKIWOQ-UHFFFAOYSA-N
Compound name
1-(1,1-diethoxybutan-2-ylselanyl)-2-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.06357 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.07085 181.1
[M+Na]+ 370.05279 184.5
[M-H]- 346.05629 183.4
[M+NH4]+ 365.09739 195.4
[M+K]+ 386.02673 179.1
[M+H-H2O]+ 330.06083 177.8
[M+HCOO]- 392.06177 202.5
[M+CH3COO]- 406.07742 199.8
[M+Na-2H]- 368.03824 182.5
[M]+ 347.06302 183.9
[M]- 347.06412 183.9
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

No patent data available for this compound.