CID 1729757

172984-43-9

Structural Information

Molecular Formula
C27H28N2O3S
SMILES
CCOC(=O)CSC1=NC2=C(C(=O)N1C3=CC=CC=C3)C4(CCCCC4)CC5=CC=CC=C52
InChI
InChI=1S/C27H28N2O3S/c1-2-32-22(30)18-33-26-28-24-21-14-8-7-11-19(21)17-27(15-9-4-10-16-27)23(24)25(31)29(26)20-12-5-3-6-13-20/h3,5-8,11-14H,2,4,9-10,15-18H2,1H3
InChIKey
CXVCHVASPISQIR-UHFFFAOYSA-N
Compound name
ethyl 2-(4-oxo-3-phenylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

460.18207 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.18935 210.4
[M+Na]+ 483.17129 216.1
[M-H]- 459.17479 216.1
[M+NH4]+ 478.21589 220.0
[M+K]+ 499.14523 209.1
[M+H-H2O]+ 443.17933 198.2
[M+HCOO]- 505.18027 217.4
[M+CH3COO]- 519.19592 216.7
[M+Na-2H]- 481.15674 212.4
[M]+ 460.18152 210.7
[M]- 460.18262 210.7
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.