CID 9554229

O-(3-dimethylaminopropyl)-2-benzoyl-6,7,8,9-tetrahydro-5h-benzocycloheptenoxime hcl 1/2h2o

Structural Information

Molecular Formula
C23H30N2O
SMILES
CN(C)CCCO/N=C(\C1=CC=CC=C1)/C2=CC3=C(CCCCC3)C=C2
InChI
InChI=1S/C23H30N2O/c1-25(2)16-9-17-26-24-23(20-11-6-4-7-12-20)22-15-14-19-10-5-3-8-13-21(19)18-22/h4,6-7,11-12,14-15,18H,3,5,8-10,13,16-17H2,1-2H3/b24-23+
InChIKey
WJBSGCQFEMMRMV-WCWDXBQESA-N
Compound name
N,N-dimethyl-3-[(E)-[phenyl(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)methylidene]amino]oxypropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.2358 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.24308 186.5
[M+Na]+ 373.22502 187.3
[M-H]- 349.22852 195.6
[M+NH4]+ 368.26962 199.7
[M+K]+ 389.19896 188.5
[M+H-H2O]+ 333.23306 178.3
[M+HCOO]- 395.23400 207.4
[M+CH3COO]- 409.24965 224.6
[M+Na-2H]- 371.21047 189.1
[M]+ 350.23525 183.6
[M]- 350.23635 183.6
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.