CID 135744264

Brn 5985239

Structural Information

Molecular Formula
C14H13N5O2
SMILES
CC1=NN=C2N1N=CC3=C2NC4=CC(=C(C=C43)OC)OC
InChI
InChI=1S/C14H13N5O2/c1-7-17-18-14-13-9(6-15-19(7)14)8-4-11(20-2)12(21-3)5-10(8)16-13/h4-6,16H,1-3H3
InChIKey
IWSOLIMBBUFRSM-UHFFFAOYSA-N
Compound name
12,13-dimethoxy-5-methyl-3,4,6,7,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10,12,14-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.10693 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.11421 165.4
[M+Na]+ 306.09615 180.3
[M-H]- 282.09965 166.6
[M+NH4]+ 301.14075 181.4
[M+K]+ 322.07009 174.5
[M+H-H2O]+ 266.10419 156.9
[M+HCOO]- 328.10513 184.1
[M+CH3COO]- 342.12078 177.7
[M+Na-2H]- 304.08160 171.1
[M]+ 283.10638 173.3
[M]- 283.10748 173.3
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.