CID 683999

4-(((4-(phenylmethoxy)phenyl)methylene)amino)benzoic acid

Structural Information

Molecular Formula
C21H17NO3
SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)C=NC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C21H17NO3/c23-21(24)18-8-10-19(11-9-18)22-14-16-6-12-20(13-7-16)25-15-17-4-2-1-3-5-17/h1-14H,15H2,(H,23,24)
InChIKey
MSCJUURDUNFVPB-UHFFFAOYSA-N
Compound name
4-[(4-phenylmethoxyphenyl)methylideneamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

331.12085 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.12813 178.0
[M+Na]+ 354.11007 183.8
[M-H]- 330.11357 187.4
[M+NH4]+ 349.15467 190.5
[M+K]+ 370.08401 178.8
[M+H-H2O]+ 314.11811 168.0
[M+HCOO]- 376.11905 202.2
[M+CH3COO]- 390.13470 211.0
[M+Na-2H]- 352.09552 182.5
[M]+ 331.12030 178.8
[M]- 331.12140 178.8
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