CID 5272788

Schembl9804149

Structural Information

Molecular Formula
C25H26ClN3O
SMILES
CC1=NC2=CC=CC=C2C(=C1)OCCCCCCC3=C(C=NN3C4=CC=CC=C4)Cl
InChI
InChI=1S/C25H26ClN3O/c1-19-17-25(21-13-8-9-14-23(21)28-19)30-16-10-3-2-7-15-24-22(26)18-27-29(24)20-11-5-4-6-12-20/h4-6,8-9,11-14,17-18H,2-3,7,10,15-16H2,1H3
InChIKey
SJJABOGAYGHHKR-UHFFFAOYSA-N
Compound name
4-[6-(4-chloro-2-phenylpyrazol-3-yl)hexoxy]-2-methylquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

419.17645 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.18373 204.8
[M+Na]+ 442.16567 214.2
[M-H]- 418.16917 211.0
[M+NH4]+ 437.21027 214.4
[M+K]+ 458.13961 204.9
[M+H-H2O]+ 402.17371 192.4
[M+HCOO]- 464.17465 219.6
[M+CH3COO]- 478.19030 213.6
[M+Na-2H]- 440.15112 206.4
[M]+ 419.17590 212.0
[M]- 419.17700 212.0
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