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]+ 268.144456 163.0
[M+Na]+ 290.126398 174.2
[M-H]- 266.129904 162.1
[M+NH4]+ 285.171003 176.5
[M+K]+ 306.100338 168.0
[M+H-H2O]+ 250.134440 149.0
[M+HCOO]- 312.135381 173.8
[M+CH3COO]- 326.151031 171.6
[M+Na-2H]- 288.111846 165.0
[M]+ 267.13663142 156.3
[M]- 267.13772858 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.