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]+ 417.199506 200.7
[M+Na]+ 439.181448 207.6
[M-H]- 415.184954 206.6
[M+NH4]+ 434.226053 212.5
[M+K]+ 455.155388 199.1
[M+H-H2O]+ 399.189490 188.5
[M+HCOO]- 461.190431 208.7
[M+CH3COO]- 475.206081 208.0
[M+Na-2H]- 437.166896 203.4
[M]+ 416.19168142 199.1
[M]- 416.19277858 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.