CID 10359050

119410-08-1

Structural Information

Molecular Formula
C19H19ClN2O
SMILES
C1CC2=C(C(=C3CCNCC3)C4=C1C=C(C=C4)Cl)N=CC(=C2)O
InChI
InChI=1S/C19H19ClN2O/c20-15-3-4-17-13(9-15)1-2-14-10-16(23)11-22-19(14)18(17)12-5-7-21-8-6-12/h3-4,9-11,21,23H,1-2,5-8H2
InChIKey
NDFMTPISBHBIKE-UHFFFAOYSA-N
Compound name
13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

41
Patents

326.1186 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.12588 176.5
[M+Na]+ 349.10782 183.7
[M-H]- 325.11132 179.7
[M+NH4]+ 344.15242 188.8
[M+K]+ 365.08176 179.0
[M+H-H2O]+ 309.11586 168.1
[M+HCOO]- 371.11680 183.5
[M+CH3COO]- 385.13245 184.7
[M+Na-2H]- 347.09327 179.5
[M]+ 326.11805 168.3
[M]- 326.11915 168.3
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