CID 6451107

131515-10-1

Structural Information

Molecular Formula
C16H17N3O
SMILES
CC1CN2C3=C(CN1C/C=C/C#C)C=CC=C3NC2=O
InChI
InChI=1S/C16H17N3O/c1-3-4-5-9-18-11-13-7-6-8-14-15(13)19(10-12(18)2)16(20)17-14/h1,4-8,12H,9-11H2,2H3,(H,17,20)/b5-4+
InChIKey
ZDQLRHRJCDBSNV-SNAWJCMRSA-N
Compound name
11-methyl-10-[(E)-pent-2-en-4-ynyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

267.13718 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.14446 163.0
[M+Na]+ 290.12640 174.2
[M-H]- 266.12990 162.1
[M+NH4]+ 285.17100 176.5
[M+K]+ 306.10034 168.0
[M+H-H2O]+ 250.13444 149.0
[M+HCOO]- 312.13538 173.8
[M+CH3COO]- 326.15103 171.6
[M+Na-2H]- 288.11185 165.0
[M]+ 267.13663 156.3
[M]- 267.13773 156.3
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

No patent data available for this compound.