CID 3627

Homochlorcyclizine

Structural Information

Molecular Formula
C19H23ClN2
SMILES
CN1CCCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H23ClN2/c1-21-12-5-13-22(15-14-21)19(16-6-3-2-4-7-16)17-8-10-18(20)11-9-17/h2-4,6-11,19H,5,12-15H2,1H3
InChIKey
WEUCDJCFJHYFRL-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

47
References

1264
Patents

314.15497 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.16225 173.6
[M+Na]+ 337.14419 178.2
[M-H]- 313.14769 179.8
[M+NH4]+ 332.18879 184.9
[M+K]+ 353.11813 176.3
[M+H-H2O]+ 297.15223 163.3
[M+HCOO]- 359.15317 184.9
[M+CH3COO]- 373.16882 182.4
[M+Na-2H]- 335.12964 175.1
[M]+ 314.15442 167.8
[M]- 314.15552 167.8
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

No patent data available for this compound.