CID 496480

Nsc690767

Structural Information

Molecular Formula
C19H21NO4SSe
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CC(CC2C(=O)OC)[Se]C3=CC=CC=C3
InChI
InChI=1S/C19H21NO4SSe/c1-14-8-10-15(11-9-14)25(22,23)20-13-17(12-18(20)19(21)24-2)26-16-6-4-3-5-7-16/h3-11,17-18H,12-13H2,1-2H3
InChIKey
XRXKFSPYNUHJGU-UHFFFAOYSA-N
Compound name
methyl 1-(4-methylphenyl)sulfonyl-4-phenylselanylpyrrolidine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.03564 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.04292 200.4
[M+Na]+ 462.02486 206.5
[M-H]- 438.02836 208.4
[M+NH4]+ 457.06946 212.6
[M+K]+ 477.99880 201.9
[M+H-H2O]+ 422.03290 191.7
[M+HCOO]- 484.03384 214.0
[M+CH3COO]- 498.04949 214.9
[M+Na-2H]- 460.01031 197.4
[M]+ 439.03509 203.4
[M]- 439.03619 203.4
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.