CID 1591484

172984-41-7

Structural Information

Molecular Formula
C26H26N2OS
SMILES
C=CCSC1=NC2=C(C(=O)N1C3=CC=CC=C3)C4(CCCCC4)CC5=CC=CC=C52
InChI
InChI=1S/C26H26N2OS/c1-2-17-30-25-27-23-21-14-8-7-11-19(21)18-26(15-9-4-10-16-26)22(23)24(29)28(25)20-12-5-3-6-13-20/h2-3,5-8,11-14H,1,4,9-10,15-18H2
InChIKey
JWRDNNLSVSQRJE-UHFFFAOYSA-N
Compound name
3-phenyl-2-prop-2-enylsulfanylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.17657 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.18385 200.2
[M+Na]+ 437.16579 207.4
[M-H]- 413.16929 206.1
[M+NH4]+ 432.21039 212.0
[M+K]+ 453.13973 198.3
[M+H-H2O]+ 397.17383 188.0
[M+HCOO]- 459.17477 208.3
[M+CH3COO]- 473.19042 207.5
[M+Na-2H]- 435.15124 202.8
[M]+ 414.17602 197.9
[M]- 414.17712 197.9
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.