CID 3039879

Spiro(5h-dibenzo(a,d)cycloheptene-5,1'-cyclohex-2'-en)-4'-amine, (z)-2-butenedioate (1:1)

Structural Information

Molecular Formula
C20H19N
SMILES
C1CC2(C=CC1N)C3=CC=CC=C3C=CC4=CC=CC=C24
InChI
InChI=1S/C20H19N/c21-17-11-13-20(14-12-17)18-7-3-1-5-15(18)9-10-16-6-2-4-8-19(16)20/h1-11,13,17H,12,14,21H2
InChIKey
VQPYPHBCZDAFLR-UHFFFAOYSA-N
Compound name
spiro[cyclohex-2-ene-4,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

273.15176 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.15904 165.0
[M+Na]+ 296.14098 172.0
[M-H]- 272.14448 173.0
[M+NH4]+ 291.18558 184.0
[M+K]+ 312.11492 168.7
[M+H-H2O]+ 256.14902 158.9
[M+HCOO]- 318.14996 184.0
[M+CH3COO]- 332.16561 176.0
[M+Na-2H]- 294.12643 172.6
[M]+ 273.15121 158.2
[M]- 273.15231 158.2
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

patents stripe