CID 1841368

172984-44-0

Structural Information

Molecular Formula
C26H28N2OS
SMILES
CCSC1=NC2=C(C(=O)N1CC3=CC=CC=C3)C4(CCCCC4)CC5=CC=CC=C52
InChI
InChI=1S/C26H28N2OS/c1-2-30-25-27-23-21-14-8-7-13-20(21)17-26(15-9-4-10-16-26)22(23)24(29)28(25)18-19-11-5-3-6-12-19/h3,5-8,11-14H,2,4,9-10,15-18H2,1H3
InChIKey
XTTOVWKHXAMCIZ-UHFFFAOYSA-N
Compound name
3-benzyl-2-ethylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.19223 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.19951 200.7
[M+Na]+ 439.18145 207.6
[M-H]- 415.18495 206.6
[M+NH4]+ 434.22605 212.5
[M+K]+ 455.15539 199.1
[M+H-H2O]+ 399.18949 188.5
[M+HCOO]- 461.19043 208.7
[M+CH3COO]- 475.20608 208.0
[M+Na-2H]- 437.16690 203.4
[M]+ 416.19168 199.1
[M]- 416.19278 199.1
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.