CID 3033627

1-(2-((o-chloro-alpha-phenylbenzyl)oxy)ethyl)-4-methylhexahydro-1h-1,4-diazepine

Structural Information

Molecular Formula
C21H27ClN2O
SMILES
CN1CCCN(CC1)CCOC(C2=CC=CC=C2)C3=CC=CC=C3Cl
InChI
InChI=1S/C21H27ClN2O/c1-23-12-7-13-24(15-14-23)16-17-25-21(18-8-3-2-4-9-18)19-10-5-6-11-20(19)22/h2-6,8-11,21H,7,12-17H2,1H3
InChIKey
MJDTVTPKPJEGEH-UHFFFAOYSA-N
Compound name
1-[2-[(2-chlorophenyl)-phenylmethoxy]ethyl]-4-methyl-1,4-diazepane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.18118 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.18846 185.1
[M+Na]+ 381.17040 188.8
[M-H]- 357.17390 191.0
[M+NH4]+ 376.21500 194.6
[M+K]+ 397.14434 187.1
[M+H-H2O]+ 341.17844 174.2
[M+HCOO]- 403.17938 195.9
[M+CH3COO]- 417.19503 192.9
[M+Na-2H]- 379.15585 185.6
[M]+ 358.18063 181.3
[M]- 358.18173 181.3
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.