CID 53208

75231-21-9

Structural Information

Molecular Formula
C14H21N3O5
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)OCCCN=C(N)N
InChI
InChI=1S/C14H21N3O5/c1-19-10-7-9(8-11(20-2)12(10)21-3)13(18)22-6-4-5-17-14(15)16/h7-8H,4-6H2,1-3H3,(H4,15,16,17)
InChIKey
PHLILUGXQOEBJL-UHFFFAOYSA-N
Compound name
3-(diaminomethylideneamino)propyl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.14813 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.15541 171.2
[M+Na]+ 334.13735 176.5
[M-H]- 310.14085 175.2
[M+NH4]+ 329.18195 185.3
[M+K]+ 350.11129 176.6
[M+H-H2O]+ 294.14539 162.8
[M+HCOO]- 356.14633 196.7
[M+CH3COO]- 370.16198 215.9
[M+Na-2H]- 332.12280 171.6
[M]+ 311.14758 175.8
[M]- 311.14868 175.8
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

No patent data available for this compound.