CID 87187557

4-[2-[2-oxo-1-[(phenylamino)carbonyl]propyl]diazenyl]benzoic acid

Structural Information

Molecular Formula
C17H15N3O4
SMILES
CC(=O)C(C(=O)NC1=CC=CC=C1)N=NC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C17H15N3O4/c1-11(21)15(16(22)18-13-5-3-2-4-6-13)20-19-14-9-7-12(8-10-14)17(23)24/h2-10,15H,1H3,(H,18,22)(H,23,24)
InChIKey
BWKJXBKXGCGSPT-UHFFFAOYSA-N
Compound name
4-[(1-anilino-1,3-dioxobutan-2-yl)diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

27
Patents

325.10626 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.113536 173.9
[M+Na]+ 348.095478 177.5
[M-H]- 324.098984 181.6
[M+NH4]+ 343.140083 186.5
[M+K]+ 364.069418 176.2
[M+H-H2O]+ 308.103520 164.5
[M+HCOO]- 370.104461 199.3
[M+CH3COO]- 384.120111 217.3
[M+Na-2H]- 346.080926 176.7
[M]+ 325.10571142 174.3
[M]- 325.10680858 174.3
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

patents stripe