CID 453334

133627-20-0

Structural Information

Molecular Formula
C13H11ClN4O
SMILES
CCN1C2=C(C=CC=N2)C(=O)NC3=C(C=CN=C31)Cl
InChI
InChI=1S/C13H11ClN4O/c1-2-18-11-8(4-3-6-15-11)13(19)17-10-9(14)5-7-16-12(10)18/h3-7H,2H2,1H3,(H,17,19)
InChIKey
AAWWSWAOXUPEEG-UHFFFAOYSA-N
Compound name
7-chloro-2-ethyl-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

3
References

0
Patents

274.06213 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.06941 159.2
[M+Na]+ 297.05135 170.9
[M-H]- 273.05485 159.6
[M+NH4]+ 292.09595 172.2
[M+K]+ 313.02529 168.1
[M+H-H2O]+ 257.05939 149.4
[M+HCOO]- 319.06033 169.7
[M+CH3COO]- 333.07598 169.7
[M+Na-2H]- 295.03680 166.4
[M]+ 274.06158 158.0
[M]- 274.06268 158.0
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.