CID 385439

Nsc676622

Structural Information

Molecular Formula
C16H17NO4
SMILES
COC1=CC(=C(C=C1)OC)CNC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C16H17NO4/c1-20-14-7-8-15(21-2)12(9-14)10-17-13-5-3-11(4-6-13)16(18)19/h3-9,17H,10H2,1-2H3,(H,18,19)
InChIKey
GXEGUWVLBXZOKU-UHFFFAOYSA-N
Compound name
4-[(2,5-dimethoxyphenyl)methylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.11575 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.12303 164.5
[M+Na]+ 310.10497 171.3
[M-H]- 286.10847 170.2
[M+NH4]+ 305.14957 179.1
[M+K]+ 326.07891 168.5
[M+H-H2O]+ 270.11301 156.5
[M+HCOO]- 332.11395 187.7
[M+CH3COO]- 346.12960 202.4
[M+Na-2H]- 308.09042 168.2
[M]+ 287.11520 167.3
[M]- 287.11630 167.3
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

No patent data available for this compound.