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

78
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

literature stripe

Patent stripe

patents stripe