CID 453326

133627-12-0

Structural Information

Molecular Formula
C14H13ClN4O
SMILES
CCN1C2=C(C=CC=N2)C(=O)N(C3=C1N=C(C=C3)Cl)C
InChI
InChI=1S/C14H13ClN4O/c1-3-19-12-9(5-4-8-16-12)14(20)18(2)10-6-7-11(15)17-13(10)19/h4-8H,3H2,1-2H3
InChIKey
YSEMEGXOKULCML-UHFFFAOYSA-N
Compound name
5-chloro-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

288.0778 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.08508 163.5
[M+Na]+ 311.06702 176.1
[M-H]- 287.07052 165.3
[M+NH4]+ 306.11162 176.9
[M+K]+ 327.04096 173.8
[M+H-H2O]+ 271.07506 153.4
[M+HCOO]- 333.07600 175.0
[M+CH3COO]- 347.09165 174.5
[M+Na-2H]- 309.05247 169.8
[M]+ 288.07725 164.7
[M]- 288.07835 164.7
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