CID 453343

133627-29-9

Structural Information

Molecular Formula
C14H14ClN5O
SMILES
CCN1C2=C(C=CC=N2)C(=O)N(C3=CC(=C(N=C31)N)Cl)C
InChI
InChI=1S/C14H14ClN5O/c1-3-20-12-8(5-4-6-17-12)14(21)19(2)10-7-9(15)11(16)18-13(10)20/h4-7H,3H2,1-2H3,(H2,16,18)
InChIKey
YGMLAMYARKBNAY-UHFFFAOYSA-N
Compound name
5-amino-6-chloro-2-ethyl-9-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

303.08868 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.09596 170.3
[M+Na]+ 326.07790 182.9
[M-H]- 302.08140 172.1
[M+NH4]+ 321.12250 182.9
[M+K]+ 342.05184 180.9
[M+H-H2O]+ 286.08594 160.0
[M+HCOO]- 348.08688 182.2
[M+CH3COO]- 362.10253 180.8
[M+Na-2H]- 324.06335 175.4
[M]+ 303.08813 170.4
[M]- 303.08923 170.4
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.