CID 607526

2-cyclohexaneamido-4,5-dimethoxybenzoic acid

Structural Information

Molecular Formula
C16H21NO5
SMILES
COC1=C(C=C(C(=C1)C(=O)O)NC(=O)C2CCCCC2)OC
InChI
InChI=1S/C16H21NO5/c1-21-13-8-11(16(19)20)12(9-14(13)22-2)17-15(18)10-6-4-3-5-7-10/h8-10H,3-7H2,1-2H3,(H,17,18)(H,19,20)
InChIKey
XYSSUPGLCRPMQV-UHFFFAOYSA-N
Compound name
2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.14197 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.149246 169.6
[M+Na]+ 330.131188 173.3
[M-H]- 306.134694 174.2
[M+NH4]+ 325.175793 183.0
[M+K]+ 346.105128 171.7
[M+H-H2O]+ 290.139230 161.9
[M+HCOO]- 352.140171 187.9
[M+CH3COO]- 366.155821 205.3
[M+Na-2H]- 328.116636 169.4
[M]+ 307.14142142 168.2
[M]- 307.14251858 168.2
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.