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]+ 298.118606 168.8
[M+Na]+ 320.100548 174.0
[M-H]- 296.104054 176.0
[M+NH4]+ 315.145153 182.7
[M+K]+ 336.074488 171.7
[M+H-H2O]+ 280.108590 160.0
[M+HCOO]- 342.109531 194.0
[M+CH3COO]- 356.125181 212.1
[M+Na-2H]- 318.085996 170.3
[M]+ 297.11078142 167.2
[M]- 297.11187858 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.