CID 3040008

2-(4-(2-cyanoethyl)piperazino)-6,7,8,9-tetrahydro-5h-benzocycloheptene maleate

Structural Information

Molecular Formula
C18H25N3
SMILES
C1CCC2=C(CC1)C=C(C=C2)N3CCN(CC3)CCC#N
InChI
InChI=1S/C18H25N3/c19-9-4-10-20-11-13-21(14-12-20)18-8-7-16-5-2-1-3-6-17(16)15-18/h7-8,15H,1-6,10-14H2
InChIKey
HODNVETVIQGIKP-UHFFFAOYSA-N
Compound name
3-[4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazin-1-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.20483 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.21211 164.4
[M+Na]+ 306.19405 169.4
[M-H]- 282.19755 166.9
[M+NH4]+ 301.23865 175.6
[M+K]+ 322.16799 165.3
[M+H-H2O]+ 266.20209 149.0
[M+HCOO]- 328.20303 174.4
[M+CH3COO]- 342.21868 171.4
[M+Na-2H]- 304.17950 166.5
[M]+ 283.20428 151.4
[M]- 283.20538 151.4
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.