CID 3061395

Benzoic acid, 4-((aminoiminomethyl)amino)-, 4-acetylphenyl ester, monohydrochloride

Structural Information

Molecular Formula
C16H15N3O3
SMILES
CC(=O)C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N
InChI
InChI=1S/C16H15N3O3/c1-10(20)11-4-8-14(9-5-11)22-15(21)12-2-6-13(7-3-12)19-16(17)18/h2-9H,1H3,(H4,17,18,19)
InChIKey
ZNSBPEKIQLKHJL-UHFFFAOYSA-N
Compound name
(4-acetylphenyl) 4-(diaminomethylideneamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.11133 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.11861 168.8
[M+Na]+ 320.10055 174.0
[M-H]- 296.10405 176.0
[M+NH4]+ 315.14515 182.7
[M+K]+ 336.07449 171.7
[M+H-H2O]+ 280.10859 160.0
[M+HCOO]- 342.10953 194.0
[M+CH3COO]- 356.12518 212.1
[M+Na-2H]- 318.08600 170.3
[M]+ 297.11078 167.2
[M]- 297.11188 167.2
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

No patent data available for this compound.