CID 3073341

148270-02-4

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.2005 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.20778 182.9
[M+Na]+ 369.18972 183.4
[M-H]- 345.19322 188.4
[M+NH4]+ 364.23432 194.2
[M+K]+ 385.16366 181.5
[M+H-H2O]+ 329.19776 173.5
[M+HCOO]- 391.19870 204.1
[M+CH3COO]- 405.21435 224.1
[M+Na-2H]- 367.17517 181.2
[M]+ 346.19995 177.0
[M]- 346.20105 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

No patent data available for this compound.