CID 101283

71937-10-5

Structural Information

Molecular Formula
C15H11NO4
SMILES
C1OC2=C(O1)C=C(C=C2)C=NC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C15H11NO4/c17-15(18)11-2-4-12(5-3-11)16-8-10-1-6-13-14(7-10)20-9-19-13/h1-8H,9H2,(H,17,18)
InChIKey
OKGVQSBODARQNC-UHFFFAOYSA-N
Compound name
4-(1,3-benzodioxol-5-ylmethylideneamino)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

269.06882 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.076096 157.9
[M+Na]+ 292.058038 165.7
[M-H]- 268.061544 167.1
[M+NH4]+ 287.102643 173.8
[M+K]+ 308.031978 164.7
[M+H-H2O]+ 252.066080 151.1
[M+HCOO]- 314.067021 180.5
[M+CH3COO]- 328.082671 197.4
[M+Na-2H]- 290.043486 164.3
[M]+ 269.06827142 160.4
[M]- 269.06936858 160.4
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