CID 3040015

1-propanamine, n,n-dimethyl-3-(phenyl(6,7,8,9-tetrahydro-5h-benzocyclohepten-2-yl)methoxy)-, (z)-2-butenedioate, hydrate (2:2:1)

Structural Information

Molecular Formula
C23H31NO
SMILES
CN(C)CCCOC(C1=CC=CC=C1)C2=CC3=C(CCCCC3)C=C2
InChI
InChI=1S/C23H31NO/c1-24(2)16-9-17-25-23(20-11-6-4-7-12-20)22-15-14-19-10-5-3-8-13-21(19)18-22/h4,6-7,11-12,14-15,18,23H,3,5,8-10,13,16-17H2,1-2H3
InChIKey
WONOFMLSVAMCEE-UHFFFAOYSA-N
Compound name
N,N-dimethyl-3-[phenyl(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)methoxy]propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.24057 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.24785 183.1
[M+Na]+ 360.22979 184.0
[M-H]- 336.23329 191.0
[M+NH4]+ 355.27439 196.5
[M+K]+ 376.20373 184.7
[M+H-H2O]+ 320.23783 175.8
[M+HCOO]- 382.23877 201.5
[M+CH3COO]- 396.25442 218.9
[M+Na-2H]- 358.21524 184.9
[M]+ 337.24002 179.8
[M]- 337.24112 179.8
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.