CID 29976360

14171-67-6

Structural Information

Molecular Formula
C19H23ClN2O
SMILES
C[N+](C)(CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl)[O-]
InChI
InChI=1S/C19H23ClN2O/c1-22(2,23)13-5-12-21-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)21/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
InChIKey
ARNOTLDVJSFYBP-UHFFFAOYSA-N
Compound name
3-(2-chloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine oxide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

330.1499 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.15718 178.8
[M+Na]+ 353.13912 185.4
[M-H]- 329.14262 183.0
[M+NH4]+ 348.18372 193.4
[M+K]+ 369.11306 179.2
[M+H-H2O]+ 313.14716 176.5
[M+HCOO]- 375.14810 192.0
[M+CH3COO]- 389.16375 207.0
[M+Na-2H]- 351.12457 186.6
[M]+ 330.14935 176.8
[M]- 330.15045 176.8
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