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
2
Annotation Hits

4
References

1761
Patents

409.20016 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.207436 198.1
[M+Na]+ 432.189378 198.1
[M-H]- 408.192884 206.1
[M+NH4]+ 427.233983 206.3
[M+K]+ 448.163318 195.3
[M+H-H2O]+ 392.197420 187.2
[M+HCOO]- 454.198361 217.9
[M+CH3COO]- 468.214011 231.8
[M+Na-2H]- 430.174826 196.2
[M]+ 409.19961142 193.3
[M]- 409.20070858 193.3
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