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

19406
Patents

275.1674 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.174676 164.5
[M+Na]+ 298.156618 170.5
[M-H]- 274.160124 172.0
[M+NH4]+ 293.201223 182.4
[M+K]+ 314.130558 169.5
[M+H-H2O]+ 258.164660 159.1
[M+HCOO]- 320.165601 186.2
[M+CH3COO]- 334.181251 176.0
[M+Na-2H]- 296.142066 170.9
[M]+ 275.16685142 163.2
[M]- 275.16794858 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

literature stripe

Patent stripe

patents stripe