CID 3043109

2-(4-(2-hydroxypropyl)piperazinomethyl)-6,7,8,9-tetrahydro-5h-benzocycloheptene dimaleate

Structural Information

Molecular Formula
C19H30N2O
SMILES
CC(CN1CCN(CC1)CC2=CC3=C(CCCCC3)C=C2)O
InChI
InChI=1S/C19H30N2O/c1-16(22)14-20-9-11-21(12-10-20)15-17-7-8-18-5-3-2-4-6-19(18)13-17/h7-8,13,16,22H,2-6,9-12,14-15H2,1H3
InChIKey
OSVPSXMRACRECJ-UHFFFAOYSA-N
Compound name
1-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazin-1-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.2358 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.24308 173.8
[M+Na]+ 325.22502 174.7
[M-H]- 301.22852 176.2
[M+NH4]+ 320.26962 185.0
[M+K]+ 341.19896 173.9
[M+H-H2O]+ 285.23306 164.6
[M+HCOO]- 347.23400 184.0
[M+CH3COO]- 361.24965 180.8
[M+Na-2H]- 323.21047 174.0
[M]+ 302.23525 164.2
[M]- 302.23635 164.2
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.