CID 3064767

105600-96-2

Structural Information

Molecular Formula
C18H26N4O3
SMILES
CCOC(=O)C1=CC=CC=C1NC(=O)C2CCC(CC2)CN=C(N)N
InChI
InChI=1S/C18H26N4O3/c1-2-25-17(24)14-5-3-4-6-15(14)22-16(23)13-9-7-12(8-10-13)11-21-18(19)20/h3-6,12-13H,2,7-11H2,1H3,(H,22,23)(H4,19,20,21)
InChIKey
SUHDLAUIVYKQFF-UHFFFAOYSA-N
Compound name
ethyl 2-[[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

346.2005 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.207776 182.9
[M+Na]+ 369.189718 183.4
[M-H]- 345.193224 188.4
[M+NH4]+ 364.234323 194.2
[M+K]+ 385.163658 181.5
[M+H-H2O]+ 329.197760 173.5
[M+HCOO]- 391.198701 204.1
[M+CH3COO]- 405.214351 224.1
[M+Na-2H]- 367.175166 181.2
[M]+ 346.19995142 177.0
[M]- 346.20104858 177.0
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

patents stripe