CID 3040008

1-piperazinepropanenitrile, 4-(6,7,8,9-tetrahydro-5h-benzocyclohepten-2-yl)-, (z)-2-butenedioate (1:1)

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]+ 284.212106 164.4
[M+Na]+ 306.194048 169.4
[M-H]- 282.197554 166.9
[M+NH4]+ 301.238653 175.6
[M+K]+ 322.167988 165.3
[M+H-H2O]+ 266.202090 149.0
[M+HCOO]- 328.203031 174.4
[M+CH3COO]- 342.218681 171.4
[M+Na-2H]- 304.179496 166.5
[M]+ 283.20428142 151.4
[M]- 283.20537858 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.