CID 24242759

1011440-46-2

Structural Information

Molecular Formula
C24H27N3O2S
SMILES
CCC1=CC=C(C=C1)OCC2=NN=C(N2C(C)C3=CC=CC=C3)SC4CCCC4=O
InChI
InChI=1S/C24H27N3O2S/c1-3-18-12-14-20(15-13-18)29-16-23-25-26-24(30-22-11-7-10-21(22)28)27(23)17(2)19-8-5-4-6-9-19/h4-6,8-9,12-15,17,22H,3,7,10-11,16H2,1-2H3
InChIKey
YXVSHQBEMJQNCX-UHFFFAOYSA-N
Compound name
2-[[5-[(4-ethylphenoxy)methyl]-4-(1-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]cyclopentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

421.1824 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.18968 202.7
[M+Na]+ 444.17162 209.4
[M-H]- 420.17512 212.1
[M+NH4]+ 439.21622 212.7
[M+K]+ 460.14556 203.4
[M+H-H2O]+ 404.17966 192.7
[M+HCOO]- 466.18060 216.3
[M+CH3COO]- 480.19625 211.3
[M+Na-2H]- 442.15707 196.0
[M]+ 421.18185 206.0
[M]- 421.18295 206.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe