CID 13245402

Benzoic acid, 4-((aminoiminomethyl)amino)-, 2-(aminocarbonyl)phenyl ester, monohydrochloride

Structural Information

Molecular Formula
C15H14N4O3
SMILES
C1=CC=C(C(=C1)C(=O)N)OC(=O)C2=CC=C(C=C2)N=C(N)N
InChI
InChI=1S/C15H14N4O3/c16-13(20)11-3-1-2-4-12(11)22-14(21)9-5-7-10(8-6-9)19-15(17)18/h1-8H,(H2,16,20)(H4,17,18,19)
InChIKey
SSQXQXQTZWWUDB-UHFFFAOYSA-N
Compound name
(2-carbamoylphenyl) 4-(diaminomethylideneamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.1066 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.11388 167.7
[M+Na]+ 321.09582 172.5
[M-H]- 297.09932 174.5
[M+NH4]+ 316.14042 180.9
[M+K]+ 337.06976 170.3
[M+H-H2O]+ 281.10386 158.7
[M+HCOO]- 343.10480 193.6
[M+CH3COO]- 357.12045 214.1
[M+Na-2H]- 319.08127 169.2
[M]+ 298.10605 164.1
[M]- 298.10715 164.1
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.