CID 3079819

1-(2,3'-dichlorobenzhydryl)perhydroazepine hydrochloride

Structural Information

Molecular Formula
C19H21Cl2N
SMILES
C1CCCN(CC1)C(C2=CC(=CC=C2)Cl)C3=CC=CC=C3Cl
InChI
InChI=1S/C19H21Cl2N/c20-16-9-7-8-15(14-16)19(17-10-3-4-11-18(17)21)22-12-5-1-2-6-13-22/h3-4,7-11,14,19H,1-2,5-6,12-13H2
InChIKey
YQMFALXYPQOIFE-UHFFFAOYSA-N
Compound name
1-[(2-chlorophenyl)-(3-chlorophenyl)methyl]azepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.1051 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.11238 175.3
[M+Na]+ 356.09432 181.0
[M-H]- 332.09782 181.8
[M+NH4]+ 351.13892 187.8
[M+K]+ 372.06826 178.1
[M+H-H2O]+ 316.10236 166.5
[M+HCOO]- 378.10330 183.3
[M+CH3COO]- 392.11895 184.2
[M+Na-2H]- 354.07977 176.1
[M]+ 333.10455 170.5
[M]- 333.10565 170.5
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