CID 98812

C1rrp6d1tx

Structural Information

Molecular Formula
C21H25N3O2S
SMILES
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=CS4
InChI
InChI=1S/C21H25N3O2S/c25-18(19-9-5-15-27-19)8-4-12-23-13-10-21(11-14-23)20(26)22-16-24(21)17-6-2-1-3-7-17/h1-3,5-7,9,15H,4,8,10-14,16H2,(H,22,26)
InChIKey
GGPNVJSQHATEIZ-UHFFFAOYSA-N
Compound name
8-(4-oxo-4-thiophen-2-ylbutyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

383.16675 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.174026 192.4
[M+Na]+ 406.155968 197.2
[M-H]- 382.159474 198.3
[M+NH4]+ 401.200573 205.1
[M+K]+ 422.129908 191.2
[M+H-H2O]+ 366.164010 183.3
[M+HCOO]- 428.164951 201.6
[M+CH3COO]- 442.180601 200.0
[M+Na-2H]- 404.141416 187.3
[M]+ 383.16620142 188.6
[M]- 383.16729858 188.6
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

patents stripe