CID 16727600

[methoxy(methyl)[?]yl] 3-methylbenzoate

Structural Information

Molecular Formula
C21H18N2O3
SMILES
CC1=CC(=CC=C1)C(=O)OC2=C(C=C3C=CN=C4C3=C2N(C=C4)C)OC
InChI
InChI=1S/C21H18N2O3/c1-13-5-4-6-15(11-13)21(24)26-20-17(25-3)12-14-7-9-22-16-8-10-23(2)19(20)18(14)16/h4-12H,1-3H3
InChIKey
DBIPEBCXEBRZJI-UHFFFAOYSA-N
Compound name
(11-methoxy-2-methyl-2,6-diazatricyclo[7.3.1.05,13]trideca-1(13),3,5,7,9,11-hexaen-12-yl) 3-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.13174 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.139016 184.4
[M+Na]+ 369.120958 193.4
[M-H]- 345.124464 189.7
[M+NH4]+ 364.165563 197.1
[M+K]+ 385.094898 188.5
[M+H-H2O]+ 329.129000 173.6
[M+HCOO]- 391.129941 201.1
[M+CH3COO]- 405.145591 194.6
[M+Na-2H]- 367.106406 189.4
[M]+ 346.13119142 189.1
[M]- 346.13228858 189.1
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

No patent data available for this compound.