CID 135744221

Brn 5997923

Structural Information

Molecular Formula
C19H15N5O
SMILES
CC1=NN=C2N1N=CC3=C2NC4=C3C=C(C=C4)OCC5=CC=CC=C5
InChI
InChI=1S/C19H15N5O/c1-12-22-23-19-18-16(10-20-24(12)19)15-9-14(7-8-17(15)21-18)25-11-13-5-3-2-4-6-13/h2-10,21H,11H2,1H3
InChIKey
FCNBPGOQBJNDAT-UHFFFAOYSA-N
Compound name
5-methyl-12-phenylmethoxy-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

0
References

0
Patents

329.12766 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.134936 177.0
[M+Na]+ 352.116878 190.0
[M-H]- 328.120384 180.7
[M+NH4]+ 347.161483 190.2
[M+K]+ 368.090818 181.8
[M+H-H2O]+ 312.124920 166.5
[M+HCOO]- 374.125861 195.0
[M+CH3COO]- 388.141511 187.8
[M+Na-2H]- 350.102326 182.7
[M]+ 329.12711142 182.0
[M]- 329.12820858 182.0
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.