CID 9928470

134516-99-7

Structural Information

Molecular Formula
C17H13ClN6O
SMILES
C1CC1C2=NC(=NO2)C3=C4N5CCN=C5C6=C(N4C=N3)C=CC(=C6)Cl
InChI
InChI=1S/C17H13ClN6O/c18-10-3-4-12-11(7-10)15-19-5-6-23(15)17-13(20-8-24(12)17)14-21-16(25-22-14)9-1-2-9/h3-4,7-9H,1-2,5-6H2
InChIKey
CLPSAAPUJUVQPP-UHFFFAOYSA-N
Compound name
3-(14-chloro-2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,10,13,15-hexaen-5-yl)-5-cyclopropyl-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

6
Patents

352.08392 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.09120 191.7
[M+Na]+ 375.07314 206.8
[M-H]- 351.07664 198.2
[M+NH4]+ 370.11774 199.7
[M+K]+ 391.04708 198.5
[M+H-H2O]+ 335.08118 181.8
[M+HCOO]- 397.08212 202.6
[M+CH3COO]- 411.09777 201.3
[M+Na-2H]- 373.05859 189.7
[M]+ 352.08337 199.0
[M]- 352.08447 199.0
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