CID 53216

75231-28-6

Structural Information

Molecular Formula
C16H25N3O5
SMILES
CN=C(N)NCCCCOC(=O)C1=CC(=C(C(=C1)OC)OC)OC
InChI
InChI=1S/C16H25N3O5/c1-18-16(17)19-7-5-6-8-24-15(20)11-9-12(21-2)14(23-4)13(10-11)22-3/h9-10H,5-8H2,1-4H3,(H3,17,18,19)
InChIKey
JXAMFJBMUCYPMR-UHFFFAOYSA-N
Compound name
4-[(N'-methylcarbamimidoyl)amino]butyl 3,4,5-trimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.1794 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.18668 180.2
[M+Na]+ 362.16862 184.7
[M-H]- 338.17212 184.3
[M+NH4]+ 357.21322 193.4
[M+K]+ 378.14256 184.7
[M+H-H2O]+ 322.17666 171.4
[M+HCOO]- 384.17760 205.7
[M+CH3COO]- 398.19325 221.7
[M+Na-2H]- 360.15407 180.7
[M]+ 339.17885 186.5
[M]- 339.17995 186.5
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.