CID 55903

Nc5cop3xa3

Structural Information

Molecular Formula
C17H17N3O4
SMILES
CCOC(=O)C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N
InChI
InChI=1S/C17H17N3O4/c1-2-23-15(21)11-5-9-14(10-6-11)24-16(22)12-3-7-13(8-4-12)20-17(18)19/h3-10H,2H2,1H3,(H4,18,19,20)
InChIKey
QQEFLVAOLVLVTK-UHFFFAOYSA-N
Compound name
(4-ethoxycarbonylphenyl) 4-(diaminomethylideneamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

327.12192 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.12920 176.1
[M+Na]+ 350.11114 180.8
[M-H]- 326.11464 183.1
[M+NH4]+ 345.15574 188.7
[M+K]+ 366.08508 178.9
[M+H-H2O]+ 310.11918 166.8
[M+HCOO]- 372.12012 201.2
[M+CH3COO]- 386.13577 216.7
[M+Na-2H]- 348.09659 177.2
[M]+ 327.12137 176.2
[M]- 327.12247 176.2
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