CID 465240

Isopropyl[?]one

Structural Information

Molecular Formula
C13H17N3O
SMILES
CC(C)C1CN2C3=C(CN1)C=CC=C3NC2=O
InChI
InChI=1S/C13H17N3O/c1-8(2)11-7-16-12-9(6-14-11)4-3-5-10(12)15-13(16)17/h3-5,8,11,14H,6-7H2,1-2H3,(H,15,17)
InChIKey
GYSYFNJXIQHFGL-UHFFFAOYSA-N
Compound name
11-propan-2-yl-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

231.13716 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.14444 152.6
[M+Na]+ 254.12638 161.2
[M-H]- 230.12988 153.1
[M+NH4]+ 249.17098 169.0
[M+K]+ 270.10032 159.2
[M+H-H2O]+ 214.13442 145.3
[M+HCOO]- 276.13536 167.3
[M+CH3COO]- 290.15101 163.3
[M+Na-2H]- 252.11183 156.9
[M]+ 231.13661 149.2
[M]- 231.13771 149.2
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

No patent data available for this compound.