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]+ 312.155406 171.2
[M+Na]+ 334.137348 176.5
[M-H]- 310.140854 175.2
[M+NH4]+ 329.181953 185.3
[M+K]+ 350.111288 176.6
[M+H-H2O]+ 294.145390 162.8
[M+HCOO]- 356.146331 196.7
[M+CH3COO]- 370.161981 215.9
[M+Na-2H]- 332.122796 171.6
[M]+ 311.14758142 175.8
[M]- 311.14867858 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.