CID 3046692

62538-90-3

Structural Information

Molecular Formula
C18H14ClN3O
SMILES
CC1=CN=C2N1C3=C(C=C(C=C3)Cl)N(C4=CC=CC=C42)C(=O)C
InChI
InChI=1S/C18H14ClN3O/c1-11-10-20-18-14-5-3-4-6-15(14)22(12(2)23)17-9-13(19)7-8-16(17)21(11)18/h3-10H,1-2H3
InChIKey
CXACWSKIWFKFAY-UHFFFAOYSA-N
Compound name
1-(16-chloro-3-methyl-2,5,13-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,5,7,9,11,15,17-octaen-13-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.08255 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.08983 174.3
[M+Na]+ 346.07177 187.3
[M-H]- 322.07527 179.1
[M+NH4]+ 341.11637 190.4
[M+K]+ 362.04571 183.4
[M+H-H2O]+ 306.07981 166.0
[M+HCOO]- 368.08075 186.9
[M+CH3COO]- 382.09640 185.7
[M+Na-2H]- 344.05722 178.3
[M]+ 323.08200 176.8
[M]- 323.08310 176.8
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

No patent data available for this compound.