CID 5375618

Clocinizine

Structural Information

Molecular Formula
C26H27ClN2
SMILES
C1CN(CCN1C/C=C/C2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C26H27ClN2/c27-25-15-13-24(14-16-25)26(23-11-5-2-6-12-23)29-20-18-28(19-21-29)17-7-10-22-8-3-1-4-9-22/h1-16,26H,17-21H2/b10-7+
InChIKey
ZSQANMZWGKYDER-JXMROGBWSA-N
Compound name
1-[(4-chlorophenyl)-phenylmethyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

755
Patents

402.18628 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.19356 200.9
[M+Na]+ 425.17550 204.1
[M-H]- 401.17900 208.0
[M+NH4]+ 420.22010 208.1
[M+K]+ 441.14944 194.6
[M+H-H2O]+ 385.18354 187.7
[M+HCOO]- 447.18448 210.8
[M+CH3COO]- 461.20013 207.3
[M+Na-2H]- 423.16095 200.9
[M]+ 402.18573 196.7
[M]- 402.18683 196.7
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