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

1
Patents

383.16675 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.17403 192.4
[M+Na]+ 406.15597 197.2
[M-H]- 382.15947 198.3
[M+NH4]+ 401.20057 205.1
[M+K]+ 422.12991 191.2
[M+H-H2O]+ 366.16401 183.3
[M+HCOO]- 428.16495 201.6
[M+CH3COO]- 442.18060 200.0
[M+Na-2H]- 404.14142 187.3
[M]+ 383.16620 188.6
[M]- 383.16730 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