CID 68713

Metralindole

Structural Information

Molecular Formula
C15H17N3O
SMILES
CN1CCN2C3=C(C=C(C=C3)OC)C4=C2C1=NCC4
InChI
InChI=1S/C15H17N3O/c1-17-7-8-18-13-4-3-10(19-2)9-12(13)11-5-6-16-15(17)14(11)18/h3-4,9H,5-8H2,1-2H3
InChIKey
GVXBHSBKKJRBMS-UHFFFAOYSA-N
Compound name
12-methoxy-4-methyl-1,4,6-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10(15),11,13-pentaene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

37
References

2740
Patents

255.13716 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.14444 159.3
[M+Na]+ 278.12638 169.5
[M-H]- 254.12988 161.1
[M+NH4]+ 273.17098 177.7
[M+K]+ 294.10032 164.4
[M+H-H2O]+ 238.13442 150.3
[M+HCOO]- 300.13536 175.2
[M+CH3COO]- 314.15101 170.8
[M+Na-2H]- 276.11183 165.4
[M]+ 255.13661 161.6
[M]- 255.13771 161.6
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