CID 16063111

[methoxy(methyl)[?]yl] 2-methylbenzoate

Structural Information

Molecular Formula
C21H18N2O3
SMILES
CC1=CC=CC=C1C(=O)OC2=C(C=C3C=CN=C4C3=C2N(C=C4)C)OC
InChI
InChI=1S/C21H18N2O3/c1-13-6-4-5-7-15(13)21(24)26-20-17(25-3)12-14-8-10-22-16-9-11-23(2)19(20)18(14)16/h4-12H,1-3H3
InChIKey
UKZXAIPXYGZTSR-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) 2-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]+ 347.13902 184.4
[M+Na]+ 369.12096 193.4
[M-H]- 345.12446 189.7
[M+NH4]+ 364.16556 197.1
[M+K]+ 385.09490 188.5
[M+H-H2O]+ 329.12900 173.6
[M+HCOO]- 391.12994 201.1
[M+CH3COO]- 405.14559 194.6
[M+Na-2H]- 367.10641 189.4
[M]+ 346.13119 189.1
[M]- 346.13229 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.