CID 86275215

1318075-32-9

Structural Information

Molecular Formula
C23H20N2O5S2
SMILES
CC(CCC(=O)OCC1=C(C=CC(=C1)OCC#C)[N+](=O)[O-])(C#N)SC(=S)C2=CC=CC=C2
InChI
InChI=1S/C23H20N2O5S2/c1-3-13-29-19-9-10-20(25(27)28)18(14-19)15-30-21(26)11-12-23(2,16-24)32-22(31)17-7-5-4-6-8-17/h1,4-10,14H,11-13,15H2,2H3
InChIKey
IOYDTDXAMFFKOA-UHFFFAOYSA-N
Compound name
(2-nitro-5-prop-2-ynoxyphenyl)methyl 4-(benzenecarbonothioylsulfanyl)-4-cyanopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

468.08136 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.08864 230.2
[M+Na]+ 491.07058 236.7
[M-H]- 467.07408 234.0
[M+NH4]+ 486.11518 234.8
[M+K]+ 507.04452 228.5
[M+H-H2O]+ 451.07862 216.6
[M+HCOO]- 513.07956 230.8
[M+CH3COO]- 527.09521 238.4
[M+Na-2H]- 489.05603 225.8
[M]+ 468.08081 223.6
[M]- 468.08191 223.6
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