CID 10639163

Schembl6958112

Structural Information

Molecular Formula
C15H13ClN4O2
SMILES
CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)C=O)C
InChI
InChI=1S/C15H13ClN4O2/c1-3-20-13-10(6-9(8-21)7-17-13)15(22)19(2)11-4-5-12(16)18-14(11)20/h4-8H,3H2,1-2H3
InChIKey
JKVSLKZKPDEMOA-UHFFFAOYSA-N
Compound name
5-chloro-2-ethyl-9-methyl-10-oxo-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene-13-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

316.0727 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.07998 170.4
[M+Na]+ 339.06192 183.5
[M-H]- 315.06542 172.5
[M+NH4]+ 334.10652 182.9
[M+K]+ 355.03586 181.3
[M+H-H2O]+ 299.06996 160.3
[M+HCOO]- 361.07090 181.9
[M+CH3COO]- 375.08655 181.2
[M+Na-2H]- 337.04737 175.6
[M]+ 316.07215 172.9
[M]- 316.07325 172.9
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