CID 470669

Bdbm2024

Structural Information

Molecular Formula
C21H20ClN5O
SMILES
CCN1C2=C(C=CC(=N2)Cl)N(C(=O)C3=C1N=CC(=C3)CNC4=CC=CC=C4)C
InChI
InChI=1S/C21H20ClN5O/c1-3-27-19-16(21(28)26(2)17-9-10-18(22)25-20(17)27)11-14(13-24-19)12-23-15-7-5-4-6-8-15/h4-11,13,23H,3,12H2,1-2H3
InChIKey
FDYOAZVTGXEWGH-UHFFFAOYSA-N
Compound name
13-(anilinomethyl)-5-chloro-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

1
References

3
Patents

393.13565 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.14293 197.6
[M+Na]+ 416.12487 208.6
[M-H]- 392.12837 202.0
[M+NH4]+ 411.16947 206.3
[M+K]+ 432.09881 204.8
[M+H-H2O]+ 376.13291 185.1
[M+HCOO]- 438.13385 208.9
[M+CH3COO]- 452.14950 206.0
[M+Na-2H]- 414.11032 202.2
[M]+ 393.13510 198.4
[M]- 393.13620 198.4
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