CID 2316

Benexate

Structural Information

Molecular Formula
C23H27N3O4
SMILES
C1CC(CCC1CN=C(N)N)C(=O)OC2=CC=CC=C2C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C23H27N3O4/c24-23(25)26-14-16-10-12-18(13-11-16)21(27)30-20-9-5-4-8-19(20)22(28)29-15-17-6-2-1-3-7-17/h1-9,16,18H,10-15H2,(H4,24,25,26)
InChIKey
IAXUQWSLRKIRFR-UHFFFAOYSA-N
Compound name
benzyl 2-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1191
Patents

409.20016 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.20744 199.8
[M+Na]+ 432.18938 207.9
[M+NH4]+ 427.23398 204.8
[M+K]+ 448.16332 202.4
[M-H]- 408.19288 205.3
[M+Na-2H]- 430.17483 205.7
[M]+ 409.19961 201.9
[M]- 409.20071 201.9
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