CID 693080

33683-30-6

Structural Information

Molecular Formula

C₁₅H₁₁N₃O₂

SMILES

C1=CC=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C15H11N3O2/c19-15(20)10-5-7-11(8-6-10)18-14-12-3-1-2-4-13(12)16-9-17-14/h1-9H,(H,19,20)(H,16,17,18)

InChIKey

SGTLIIKTRIMNPW-UHFFFAOYSA-N

Compound name

4-(quinazolin-4-ylamino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 265.0851 Da
Monoisotopic Mass: 3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	266.092376	157.9
[M+Na]+	288.074318	165.8
[M-H]-	264.077824	161.7
[M+NH4]+	283.118923	171.2
[M+K]+	304.048258	160.6
[M+H-H2O]+	248.082360	148.5
[M+HCOO]-	310.083301	178.1
[M+CH3COO]-	324.098951	168.9
[M+Na-2H]-	286.059766	166.3
[M]+	265.08455142	156.8
[M]-	265.08564858	156.8

Literature stripe

literature stripe

Patent stripe

patents stripe