CID 6477576

Nsc694568

Structural Information

Molecular Formula
C21H23NO3S
SMILES
COC(=O)/C=C/1\C(=NC2=CC=CC=C2)OC3(S1)C4CC5CC(C4)CC3C5
InChI
InChI=1S/C21H23NO3S/c1-24-19(23)12-18-20(22-17-5-3-2-4-6-17)25-21(26-18)15-8-13-7-14(10-15)11-16(21)9-13/h2-6,12-16H,7-11H2,1H3/b18-12+,22-20?
InChIKey
DFIFNAVCWFDBBT-FNLGWUMESA-N
Compound name
methyl (2E)-2-(5-phenyliminospiro[1,3-oxathiolane-2,2'-adamantane]-4-ylidene)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.13986 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.14714 176.0
[M+Na]+ 392.12908 177.1
[M-H]- 368.13258 177.7
[M+NH4]+ 387.17368 196.2
[M+K]+ 408.10302 174.6
[M+H-H2O]+ 352.13712 168.8
[M+HCOO]- 414.13806 178.7
[M+CH3COO]- 428.15371 183.2
[M+Na-2H]- 390.11453 182.2
[M]+ 369.13931 179.0
[M]- 369.14041 179.0
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.