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]+ 262.15904 160.3
[M+Na]+ 284.14098 166.6
[M-H]- 260.14448 166.6
[M+NH4]+ 279.18558 178.1
[M+K]+ 300.11492 164.6
[M+H-H2O]+ 244.14902 155.2
[M+HCOO]- 306.14996 181.9
[M+CH3COO]- 320.16561 171.7
[M+Na-2H]- 282.12643 167.9
[M]+ 261.15121 157.6
[M]- 261.15231 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.