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]+ 254.10364 157.0
[M+Na]+ 276.08558 171.8
[M-H]- 252.08908 158.0
[M+NH4]+ 271.13018 174.1
[M+K]+ 292.05952 165.6
[M+H-H2O]+ 236.09362 148.5
[M+HCOO]- 298.09456 176.0
[M+CH3COO]- 312.11021 169.7
[M+Na-2H]- 274.07103 163.9
[M]+ 253.09581 162.9
[M]- 253.09691 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.