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]+ 317.10515 170.0
[M+Na]+ 339.08709 179.4
[M-H]- 315.09059 177.1
[M+NH4]+ 334.13169 185.1
[M+K]+ 355.06103 180.1
[M+H-H2O]+ 299.09513 163.0
[M+HCOO]- 361.09607 185.3
[M+CH3COO]- 375.11172 181.7
[M+Na-2H]- 337.07254 176.0
[M]+ 316.09732 173.0
[M]- 316.09842 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.