CID 1718

4-((aminoiminomethyl)amino)benzoic acid 4-(acetylamino)phenyl ester hydrochloride

Structural Information

Molecular Formula
C16H16N4O3
SMILES
CC(=O)NC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N
InChI
InChI=1S/C16H16N4O3/c1-10(21)19-12-6-8-14(9-7-12)23-15(22)11-2-4-13(5-3-11)20-16(17)18/h2-9H,1H3,(H,19,21)(H4,17,18,20)
InChIKey
VACGBZYEDFQOIU-UHFFFAOYSA-N
Compound name
(4-acetamidophenyl) 4-(diaminomethylideneamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

58
Patents

312.12225 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.12953 173.3
[M+Na]+ 335.11147 181.9
[M+NH4]+ 330.15607 178.5
[M+K]+ 351.08541 177.7
[M-H]- 311.11497 177.6
[M+Na-2H]- 333.09692 179.5
[M]+ 312.12170 175.2
[M]- 312.12280 175.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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