CID 9918

Norcyclobenzaprine

Structural Information

Molecular Formula
C19H19N
SMILES
CNCCC=C1C2=CC=CC=C2C=CC3=CC=CC=C31
InChI
InChI=1S/C19H19N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-13,20H,6,14H2,1H3
InChIKey
XECQQDXTQRYYBH-UHFFFAOYSA-N
Compound name
N-methyl-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
3
Annotation Hits

9
References

129
Patents

261.15176 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.159036 160.3
[M+Na]+ 284.140978 166.6
[M-H]- 260.144484 166.6
[M+NH4]+ 279.185583 178.1
[M+K]+ 300.114918 164.6
[M+H-H2O]+ 244.149020 155.2
[M+HCOO]- 306.149961 181.9
[M+CH3COO]- 320.165611 171.7
[M+Na-2H]- 282.126426 167.9
[M]+ 261.15121142 157.6
[M]- 261.15230858 157.6
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