CID 19767

Brn 4146519

Structural Information

Molecular Formula
C15H18N2O2
SMILES
CCOC(=O)C1=C2CCNC(C3=C2C(=CC=C3)N1)C
InChI
InChI=1S/C15H18N2O2/c1-3-19-15(18)14-11-7-8-16-9(2)10-5-4-6-12(17-14)13(10)11/h4-6,9,16-17H,3,7-8H2,1-2H3
InChIKey
JYYDFPIULWIIAW-UHFFFAOYSA-N
Compound name
ethyl 9-methyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.13684 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.144116 159.7
[M+Na]+ 281.126058 167.1
[M-H]- 257.129564 161.2
[M+NH4]+ 276.170663 176.2
[M+K]+ 297.099998 165.6
[M+H-H2O]+ 241.134100 153.4
[M+HCOO]- 303.135041 175.1
[M+CH3COO]- 317.150691 170.1
[M+Na-2H]- 279.111506 163.1
[M]+ 258.13629142 157.6
[M]- 258.13738858 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.