CID 495822

Nsc669610

Structural Information

Molecular Formula
C21H33ClN2O
SMILES
CC(C)(C)C(COC)N=CN1CCCC2=CC=CC=C2C1CCCCl
InChI
InChI=1S/C21H33ClN2O/c1-21(2,3)20(15-25-4)23-16-24-14-8-10-17-9-5-6-11-18(17)19(24)12-7-13-22/h5-6,9,11,16,19-20H,7-8,10,12-15H2,1-4H3
InChIKey
NFEDMTNADVWLPN-UHFFFAOYSA-N
Compound name
1-[1-(3-chloropropyl)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-N-(1-methoxy-3,3-dimethylbutan-2-yl)methanimine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.22815 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.23543 188.5
[M+Na]+ 387.21737 192.4
[M-H]- 363.22087 192.4
[M+NH4]+ 382.26197 201.7
[M+K]+ 403.19131 191.9
[M+H-H2O]+ 347.22541 180.9
[M+HCOO]- 409.22635 200.5
[M+CH3COO]- 423.24200 221.8
[M+Na-2H]- 385.20282 190.1
[M]+ 364.22760 189.3
[M]- 364.22870 189.3
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.