CID 53210

75231-23-1

Structural Information

Molecular Formula
C15H23N3O5
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)OCCCCN=C(N)N
InChI
InChI=1S/C15H23N3O5/c1-20-11-8-10(9-12(21-2)13(11)22-3)14(19)23-7-5-4-6-18-15(16)17/h8-9H,4-7H2,1-3H3,(H4,16,17,18)
InChIKey
PGYGIKXFLLOCBD-UHFFFAOYSA-N
Compound name
4-(diaminomethylideneamino)butyl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

325.16376 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.17104 175.7
[M+Na]+ 348.15298 180.6
[M-H]- 324.15648 179.5
[M+NH4]+ 343.19758 189.2
[M+K]+ 364.12692 180.4
[M+H-H2O]+ 308.16102 167.1
[M+HCOO]- 370.16196 200.9
[M+CH3COO]- 384.17761 218.9
[M+Na-2H]- 346.13843 175.6
[M]+ 325.16321 180.7
[M]- 325.16431 180.7
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

No patent data available for this compound.