CID 135565981

1140964-99-3

Structural Information

Molecular Formula
C18H15N5O
SMILES
C1C2=CC=CC=C2CN1CC3=NC4=NNC(=O)C5=C4C(=CC=C5)N3
InChI
InChI=1S/C18H15N5O/c24-18-13-6-3-7-14-16(13)17(21-22-18)20-15(19-14)10-23-8-11-4-1-2-5-12(11)9-23/h1-7H,8-10H2,(H,22,24)(H,19,20,21)
InChIKey
JLFSBHQQXIAQEC-UHFFFAOYSA-N
Compound name
11-(1,3-dihydroisoindol-2-ylmethyl)-2,3,10,12-tetrazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8,11-pentaen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

310
Patents

317.12766 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.13494 175.4
[M+Na]+ 340.11688 184.9
[M-H]- 316.12038 175.1
[M+NH4]+ 335.16148 186.2
[M+K]+ 356.09082 175.7
[M+H-H2O]+ 300.12492 164.0
[M+HCOO]- 362.12586 185.9
[M+CH3COO]- 376.14151 183.6
[M+Na-2H]- 338.10233 181.1
[M]+ 317.12711 172.9
[M]- 317.12821 172.9
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

patents stripe