CID 19705

Teroxalene hydrochloride

Structural Information

Molecular Formula
C28H41ClN2O
SMILES
CCC(C)(C)C1=CC=C(C=C1)OCCCCCCN2CCN(CC2)C3=CC(=C(C=C3)C)Cl
InChI
InChI=1S/C28H41ClN2O/c1-5-28(3,4)24-11-14-26(15-12-24)32-21-9-7-6-8-16-30-17-19-31(20-18-30)25-13-10-23(2)27(29)22-25/h10-15,22H,5-9,16-21H2,1-4H3
InChIKey
LRQIJOWDNRNLDY-UHFFFAOYSA-N
Compound name
1-(3-chloro-4-methylphenyl)-4-[6-[4-(2-methylbutan-2-yl)phenoxy]hexyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

225
Patents

456.29074 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.29802 220.1
[M+Na]+ 479.27996 223.3
[M-H]- 455.28346 224.6
[M+NH4]+ 474.32456 226.7
[M+K]+ 495.25390 215.3
[M+H-H2O]+ 439.28800 208.1
[M+HCOO]- 501.28894 227.6
[M+CH3COO]- 515.30459 236.1
[M+Na-2H]- 477.26541 217.3
[M]+ 456.29019 222.4
[M]- 456.29129 222.4
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