CID 3044256

Rmi 61392

Structural Information

Molecular Formula
C21H21ClN2O3
SMILES
CCOC(=O)N1CCN(CC1)C2=C(C3=CC=CC=C3OC4=CC=CC=C42)Cl
InChI
InChI=1S/C21H21ClN2O3/c1-2-26-21(25)24-13-11-23(12-14-24)20-16-8-4-6-10-18(16)27-17-9-5-3-7-15(17)19(20)22/h3-10H,2,11-14H2,1H3
InChIKey
HRSVTPBSVSRDMT-UHFFFAOYSA-N
Compound name
ethyl 4-(5-chlorobenzo[b][1]benzoxepin-6-yl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.12408 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.131356 188.7
[M+Na]+ 407.113298 196.4
[M-H]- 383.116804 195.3
[M+NH4]+ 402.157903 198.8
[M+K]+ 423.087238 195.7
[M+H-H2O]+ 367.121340 179.2
[M+HCOO]- 429.122281 197.7
[M+CH3COO]- 443.137931 197.5
[M+Na-2H]- 405.098746 192.0
[M]+ 384.12353142 188.4
[M]- 384.12462858 188.4
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.