CID 210959

Rmi 61028

Structural Information

Molecular Formula
C22H26N2O
SMILES
CCCCN1CCN(CC1)C2=CC3=CC=CC=C3OC4=CC=CC=C42
InChI
InChI=1S/C22H26N2O/c1-2-3-12-23-13-15-24(16-14-23)20-17-18-8-4-6-10-21(18)25-22-11-7-5-9-19(20)22/h4-11,17H,2-3,12-16H2,1H3
InChIKey
VKGZNPUQAZGNBP-UHFFFAOYSA-N
Compound name
1-benzo[b][1]benzoxepin-5-yl-4-butylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.2045 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.21178 182.1
[M+Na]+ 357.19372 187.2
[M-H]- 333.19722 188.2
[M+NH4]+ 352.23832 192.9
[M+K]+ 373.16766 185.6
[M+H-H2O]+ 317.20176 172.4
[M+HCOO]- 379.20270 195.3
[M+CH3COO]- 393.21835 190.6
[M+Na-2H]- 355.17917 186.5
[M]+ 334.20395 178.0
[M]- 334.20505 178.0
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