CID 371758

Nsc646201

Structural Information

Molecular Formula
C19H24N2O4Se
SMILES
CCC(C(OCC)OC1=C(CCCC1)C#N)[Se]C2=CC=CC=C2[N+](=O)[O-]
InChI
InChI=1S/C19H24N2O4Se/c1-3-17(26-18-12-8-6-10-15(18)21(22)23)19(24-4-2)25-16-11-7-5-9-14(16)13-20/h6,8,10,12,17,19H,3-5,7,9,11H2,1-2H3
InChIKey
RMSWUWPQJYGLLF-UHFFFAOYSA-N
Compound name
2-[1-ethoxy-2-(2-nitrophenyl)selanylbutoxy]cyclohexene-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.09012 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.09740 202.1
[M+Na]+ 447.07934 205.8
[M-H]- 423.08284 205.3
[M+NH4]+ 442.12394 211.2
[M+K]+ 463.05328 197.5
[M+H-H2O]+ 407.08738 190.5
[M+HCOO]- 469.08832 216.8
[M+CH3COO]- 483.10397 222.3
[M+Na-2H]- 445.06479 200.5
[M]+ 424.08957 196.0
[M]- 424.09067 196.0
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.