CID 560925

172984-38-2

Structural Information

Molecular Formula
C25H26N2OS
SMILES
CN1C(=O)C2=C(C3=CC=CC=C3CC24CCCCC4)N=C1SCC5=CC=CC=C5
InChI
InChI=1S/C25H26N2OS/c1-27-23(28)21-22(26-24(27)29-17-18-10-4-2-5-11-18)20-13-7-6-12-19(20)16-25(21)14-8-3-9-15-25/h2,4-7,10-13H,3,8-9,14-17H2,1H3
InChIKey
GJVVEXOLUAEKGZ-UHFFFAOYSA-N
Compound name
2-benzylsulfanyl-3-methylspiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.17657 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.18385 196.6
[M+Na]+ 425.16579 204.0
[M-H]- 401.16929 202.8
[M+NH4]+ 420.21039 209.0
[M+K]+ 441.13973 195.7
[M+H-H2O]+ 385.17383 184.6
[M+HCOO]- 447.17477 205.0
[M+CH3COO]- 461.19042 204.3
[M+Na-2H]- 423.15124 199.7
[M]+ 402.17602 194.8
[M]- 402.17712 194.8
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.