CID 49768119

Schembl4372946

Structural Information

Molecular Formula
C19H16ClN3O3
SMILES
CC1(C(=O)NN=C(O1)CC2=CC(=C(C=C2)Cl)OC3=CC=CC(=C3)C#N)C
InChI
InChI=1S/C19H16ClN3O3/c1-19(2)18(24)23-22-17(26-19)10-12-6-7-15(20)16(9-12)25-14-5-3-4-13(8-14)11-21/h3-9H,10H2,1-2H3,(H,23,24)
InChIKey
ZCBFVDSZARJVMS-UHFFFAOYSA-N
Compound name
3-[2-chloro-5-[(6,6-dimethyl-5-oxo-4H-1,3,4-oxadiazin-2-yl)methyl]phenoxy]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

369.088 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.09528 184.1
[M+Na]+ 392.07722 196.0
[M-H]- 368.08072 188.5
[M+NH4]+ 387.12182 193.1
[M+K]+ 408.05116 188.3
[M+H-H2O]+ 352.08526 168.0
[M+HCOO]- 414.08620 193.4
[M+CH3COO]- 428.10185 192.5
[M+Na-2H]- 390.06267 186.6
[M]+ 369.08745 181.3
[M]- 369.08855 181.3
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