CID 135798543

Brn 6067548

Structural Information

Molecular Formula
C13H11N5O
SMILES
CC1=NN=C2N1N=CC3=C2NC4=C3C=C(C=C4)OC
InChI
InChI=1S/C13H11N5O/c1-7-16-17-13-12-10(6-14-18(7)13)9-5-8(19-2)3-4-11(9)15-12/h3-6,15H,1-2H3
InChIKey
YLYOWSMBZJTMFN-UHFFFAOYSA-N
Compound name
12-methoxy-5-methyl-3,4,6,7,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

253.09636 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.103636 157.0
[M+Na]+ 276.085578 171.8
[M-H]- 252.089084 158.0
[M+NH4]+ 271.130183 174.1
[M+K]+ 292.059518 165.6
[M+H-H2O]+ 236.093620 148.5
[M+HCOO]- 298.094561 176.0
[M+CH3COO]- 312.110211 169.7
[M+Na-2H]- 274.071026 163.9
[M]+ 253.09581142 162.9
[M]- 253.09690858 162.9
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.