CID 53214

75231-27-5

Structural Information

Molecular Formula
C17H27N3O5
SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)OCCCCCCN=C(N)N
InChI
InChI=1S/C17H27N3O5/c1-22-13-10-12(11-14(23-2)15(13)24-3)16(21)25-9-7-5-4-6-8-20-17(18)19/h10-11H,4-9H2,1-3H3,(H4,18,19,20)
InChIKey
QIZHLALCJYJNMV-UHFFFAOYSA-N
Compound name
6-(diaminomethylideneamino)hexyl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.19507 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.20235 184.6
[M+Na]+ 376.18429 188.7
[M-H]- 352.18779 188.0
[M+NH4]+ 371.22889 197.0
[M+K]+ 392.15823 188.1
[M+H-H2O]+ 336.19233 175.7
[M+HCOO]- 398.19327 209.1
[M+CH3COO]- 412.20892 224.8
[M+Na-2H]- 374.16974 183.6
[M]+ 353.19452 190.4
[M]- 353.19562 190.4
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.