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]+ 299.113876 167.7
[M+Na]+ 321.095818 172.5
[M-H]- 297.099324 174.5
[M+NH4]+ 316.140423 180.9
[M+K]+ 337.069758 170.3
[M+H-H2O]+ 281.103860 158.7
[M+HCOO]- 343.104801 193.6
[M+CH3COO]- 357.120451 214.1
[M+Na-2H]- 319.081266 169.2
[M]+ 298.10605142 164.1
[M]- 298.10714858 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.