CID 2710

Chlorcyclizine

Structural Information

Molecular Formula
C18H21ClN2
SMILES
CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3
InChIKey
WFNAKBGANONZEQ-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenyl)-phenylmethyl]-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

805
References

7203
Patents

300.1393 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.146576 171.4
[M+Na]+ 323.128518 176.7
[M-H]- 299.132024 176.7
[M+NH4]+ 318.173123 183.7
[M+K]+ 339.102458 170.1
[M+H-H2O]+ 283.136560 160.9
[M+HCOO]- 345.137501 182.9
[M+CH3COO]- 359.153151 180.6
[M+Na-2H]- 321.113966 173.5
[M]+ 300.13875142 168.1
[M]- 300.13984858 168.1
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