CID 10830738

Schembl6959247

Structural Information

Molecular Formula
C15H14Cl2N4O
SMILES
CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CCl)C
InChI
InChI=1S/C15H14Cl2N4O/c1-3-21-13-10(6-9(7-16)8-18-13)15(22)20(2)11-4-5-12(17)19-14(11)21/h4-6,8H,3,7H2,1-2H3
InChIKey
NSXKHLFKMRRCOE-UHFFFAOYSA-N
Compound name
5-chloro-13-(chloromethyl)-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

0
References

6
Patents

336.05447 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.06175 172.1
[M+Na]+ 359.04369 185.9
[M-H]- 335.04719 173.1
[M+NH4]+ 354.08829 184.5
[M+K]+ 375.01763 182.9
[M+H-H2O]+ 319.05173 161.6
[M+HCOO]- 381.05267 178.6
[M+CH3COO]- 395.06832 182.4
[M+Na-2H]- 357.02914 176.6
[M]+ 336.05392 174.8
[M]- 336.05502 174.8
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

patents stripe