CID 126531

73166-21-9

Structural Information

Molecular Formula
C15H16N2
SMILES
CC1=CC2=C(C=C1)N3CCN=C4C3=C2CCC4
InChI
InChI=1S/C15H16N2/c1-10-5-6-14-12(9-10)11-3-2-4-13-15(11)17(14)8-7-16-13/h5-6,9H,2-4,7-8H2,1H3
InChIKey
YQUZIBDUSIKQDQ-UHFFFAOYSA-N
Compound name
12-methyl-1,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-4,9(16),10(15),11,13-pentaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

16
Patents

224.13135 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.13863 149.8
[M+Na]+ 247.12057 165.4
[M+NH4]+ 242.16517 160.9
[M+K]+ 263.09451 157.9
[M-H]- 223.12407 153.3
[M+Na-2H]- 245.10602 155.4
[M]+ 224.13080 153.2
[M]- 224.13190 153.2
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