CID 130395

Foy 251

Structural Information

Molecular Formula
C16H15N3O4
SMILES
C1=CC(=CC=C1CC(=O)O)OC(=O)C2=CC=C(C=C2)N=C(N)N
InChI
InChI=1S/C16H15N3O4/c17-16(18)19-12-5-3-11(4-6-12)15(22)23-13-7-1-10(2-8-13)9-14(20)21/h1-8H,9H2,(H,20,21)(H4,17,18,19)
InChIKey
XTKGXPFBKPYFDW-UHFFFAOYSA-N
Compound name
2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

63
Patents

313.10626 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.11354 171.3
[M+Na]+ 336.09548 175.8
[M-H]- 312.09898 177.0
[M+NH4]+ 331.14008 183.7
[M+K]+ 352.06942 173.4
[M+H-H2O]+ 296.10352 162.4
[M+HCOO]- 358.10446 195.1
[M+CH3COO]- 372.12011 212.2
[M+Na-2H]- 334.08093 172.4
[M]+ 313.10571 169.2
[M]- 313.10681 169.2
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