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

literature stripe

Patent stripe

patents stripe