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]+ 308.14925 169.6
[M+Na]+ 330.13119 173.3
[M-H]- 306.13469 174.2
[M+NH4]+ 325.17579 183.0
[M+K]+ 346.10513 171.7
[M+H-H2O]+ 290.13923 161.9
[M+HCOO]- 352.14017 187.9
[M+CH3COO]- 366.15582 205.3
[M+Na-2H]- 328.11664 169.4
[M]+ 307.14142 168.2
[M]- 307.14252 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.