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

61
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 172.2
[M+Na]+ 335.11147 176.6
[M-H]- 311.11497 179.3
[M+NH4]+ 330.15607 185.1
[M+K]+ 351.08541 174.4
[M+H-H2O]+ 295.11951 162.9
[M+HCOO]- 357.12045 198.3
[M+CH3COO]- 371.13610 216.9
[M+Na-2H]- 333.09692 174.2
[M]+ 312.12170 169.8
[M]- 312.12280 169.8
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

patents stripe