CID 6913715

3-phenyl-2-(m-phenylazophenyl)acrylic acid 3-tropanyl ester hydrochloride

Structural Information

Molecular Formula
C29H29N3O2
SMILES
CN1C2CCC1CC(C2)OC(=O)/C(=C\C3=CC=CC=C3)/C4=CC(=CC=C4)N=NC5=CC=CC=C5
InChI
InChI=1S/C29H29N3O2/c1-32-25-15-16-26(32)20-27(19-25)34-29(33)28(17-21-9-4-2-5-10-21)22-11-8-14-24(18-22)31-30-23-12-6-3-7-13-23/h2-14,17-18,25-27H,15-16,19-20H2,1H3/b28-17-,31-30?
InChIKey
UOUQJWNORVSHLI-PPVIRQADSA-N
Compound name
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (Z)-3-phenyl-2-(3-phenyldiazenylphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

451.22598 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.23326 210.2
[M+Na]+ 474.21520 211.7
[M-H]- 450.21870 221.5
[M+NH4]+ 469.25980 219.8
[M+K]+ 490.18914 205.8
[M+H-H2O]+ 434.22324 197.6
[M+HCOO]- 496.22418 228.8
[M+CH3COO]- 510.23983 217.2
[M+Na-2H]- 472.20065 209.7
[M]+ 451.22543 207.6
[M]- 451.22653 207.6
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.