CID 54107

78110-22-2

Structural Information

Molecular Formula
C17H17ClN2O2
SMILES
CN(C)CCN1C2=C(C=C(C=C2)Cl)OC3=CC=CC=C3C1=O
InChI
InChI=1S/C17H17ClN2O2/c1-19(2)9-10-20-14-8-7-12(18)11-16(14)22-15-6-4-3-5-13(15)17(20)21/h3-8,11H,9-10H2,1-2H3
InChIKey
JNXXPZYNDSXVGN-UHFFFAOYSA-N
Compound name
2-chloro-5-[2-(dimethylamino)ethyl]benzo[b][1,4]benzoxazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.09787 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.105146 170.0
[M+Na]+ 339.087088 179.4
[M-H]- 315.090594 177.1
[M+NH4]+ 334.131693 185.1
[M+K]+ 355.061028 180.1
[M+H-H2O]+ 299.095130 163.0
[M+HCOO]- 361.096071 185.3
[M+CH3COO]- 375.111721 181.7
[M+Na-2H]- 337.072536 176.0
[M]+ 316.09732142 173.0
[M]- 316.09841858 173.0
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.