CID 171483

Crc 7001

Structural Information

Molecular Formula
C21H26ClN2O
SMILES
C1C[N+]2(CCN1C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl)CCOCC2
InChI
InChI=1S/C21H26ClN2O/c22-20-8-6-19(7-9-20)21(18-4-2-1-3-5-18)23-10-12-24(13-11-23)14-16-25-17-15-24/h1-9,21H,10-17H2/q+1
InChIKey
ZJVBBKWQENPLEK-UHFFFAOYSA-N
Compound name
9-[(4-chlorophenyl)-phenylmethyl]-3-oxa-9-aza-6-azoniaspiro[5.5]undecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

357.17337 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.18065 188.3
[M+Na]+ 380.16259 190.5
[M-H]- 356.16609 195.2
[M+NH4]+ 375.20719 198.1
[M+K]+ 396.13653 179.6
[M+H-H2O]+ 340.17063 178.5
[M+HCOO]- 402.17157 194.3
[M+CH3COO]- 416.18722 194.9
[M+Na-2H]- 378.14804 192.3
[M]+ 357.17282 179.9
[M]- 357.17392 179.9
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.