CID 3015798

Benzoic acid, 4-((aminoiminomethyl)amino)-, phenyl ester, phosphate (1:1)

Structural Information

Molecular Formula
C14H13N3O2
SMILES
C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N
InChI
InChI=1S/C14H13N3O2/c15-14(16)17-11-8-6-10(7-9-11)13(18)19-12-4-2-1-3-5-12/h1-9H,(H4,15,16,17)
InChIKey
PXPIXLVXGYQMFM-UHFFFAOYSA-N
Compound name
phenyl 4-(diaminomethylideneamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

84
Patents

255.10077 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.10805 157.0
[M+Na]+ 278.08999 162.4
[M-H]- 254.09349 164.1
[M+NH4]+ 273.13459 172.6
[M+K]+ 294.06393 159.7
[M+H-H2O]+ 238.09803 148.4
[M+HCOO]- 300.09897 183.5
[M+CH3COO]- 314.11462 202.5
[M+Na-2H]- 276.07544 161.5
[M]+ 255.10022 154.3
[M]- 255.10132 154.3
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.