CID 2895

Cyclobenzaprine

Structural Information

Molecular Formula
C20H21N
SMILES
CN(C)CCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31
InChI
InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3
InChIKey
JURKNVYFZMSNLP-UHFFFAOYSA-N
Compound name
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)propan-1-amine
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

347
References

19245
Patents

275.1674 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.17468 164.5
[M+Na]+ 298.15662 170.5
[M-H]- 274.16012 172.0
[M+NH4]+ 293.20122 182.4
[M+K]+ 314.13056 169.5
[M+H-H2O]+ 258.16466 159.1
[M+HCOO]- 320.16560 186.2
[M+CH3COO]- 334.18125 176.0
[M+Na-2H]- 296.14207 170.9
[M]+ 275.16685 163.2
[M]- 275.16795 163.2
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.