CID 460482

R81886

Structural Information

Molecular Formula
C15H18ClN3O
SMILES
CC1CN2C3=C(CN1CC(=C)C)C=C(C=C3NC2=O)Cl
InChI
InChI=1S/C15H18ClN3O/c1-9(2)6-18-8-11-4-12(16)5-13-14(11)19(7-10(18)3)15(20)17-13/h4-5,10H,1,6-8H2,2-3H3,(H,17,20)
InChIKey
HAXVJXKCQKXHNV-UHFFFAOYSA-N
Compound name
6-chloro-11-methyl-10-(2-methylprop-2-enyl)-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

2
Patents

291.11383 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.12111 166.1
[M+Na]+ 314.10305 177.6
[M-H]- 290.10655 167.8
[M+NH4]+ 309.14765 182.3
[M+K]+ 330.07699 174.2
[M+H-H2O]+ 274.11109 158.4
[M+HCOO]- 336.11203 177.4
[M+CH3COO]- 350.12768 177.0
[M+Na-2H]- 312.08850 168.1
[M]+ 291.11328 166.8
[M]- 291.11438 166.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.