CID 2835747

172984-39-3

Structural Information

Molecular Formula
C22H26N2O3S
SMILES
CCOC(=O)CSC1=NC2=C(C(=O)N1C)C3(CCCCC3)CC4=CC=CC=C42
InChI
InChI=1S/C22H26N2O3S/c1-3-27-17(25)14-28-21-23-19-16-10-6-5-9-15(16)13-22(11-7-4-8-12-22)18(19)20(26)24(21)2/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3
InChIKey
FQPHJCQYZPVDGH-UHFFFAOYSA-N
Compound name
ethyl 2-(3-methyl-4-oxospiro[6H-benzo[h]quinazoline-5,1'-cyclohexane]-2-yl)sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.1664 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.17368 193.3
[M+Na]+ 421.15562 200.0
[M-H]- 397.15912 196.5
[M+NH4]+ 416.20022 206.3
[M+K]+ 437.12956 194.3
[M+H-H2O]+ 381.16366 183.4
[M+HCOO]- 443.16460 200.7
[M+CH3COO]- 457.18025 201.1
[M+Na-2H]- 419.14107 195.5
[M]+ 398.16585 194.9
[M]- 398.16695 194.9
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.