CID 199153

(dibenzo(a,d)cycloheptadienyl-5)-4 dimethyl-1,1 piperazinium methyl sulfate

Structural Information

Molecular Formula
C21H27N2
SMILES
C[N+]1(CCN(CC1)C2C3=CC=CC=C3CCC4=CC=CC=C24)C
InChI
InChI=1S/C21H27N2/c1-23(2)15-13-22(14-16-23)21-19-9-5-3-7-17(19)11-12-18-8-4-6-10-20(18)21/h3-10,21H,11-16H2,1-2H3/q+1
InChIKey
SKBFAEFKGFBAII-UHFFFAOYSA-N
Compound name
1,1-dimethyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.21744 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.22472 178.6
[M+Na]+ 330.20666 183.6
[M-H]- 306.21016 184.4
[M+NH4]+ 325.25126 193.3
[M+K]+ 346.18060 175.0
[M+H-H2O]+ 290.21470 171.2
[M+HCOO]- 352.21564 190.8
[M+CH3COO]- 366.23129 186.9
[M+Na-2H]- 328.19211 184.5
[M]+ 307.21689 169.6
[M]- 307.21799 169.6
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.