CID 105459838

3-cyano-4,5-dimethoxybenzoic acid

Structural Information

Molecular Formula
C10H9NO4
SMILES
COC1=CC(=CC(=C1OC)C#N)C(=O)O
InChI
InChI=1S/C10H9NO4/c1-14-8-4-6(10(12)13)3-7(5-11)9(8)15-2/h3-4H,1-2H3,(H,12,13)
InChIKey
NPFLUWRDCIWMCQ-UHFFFAOYSA-N
Compound name
3-cyano-4,5-dimethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

207.05316 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.060436 141.5
[M+Na]+ 230.042378 152.3
[M-H]- 206.045884 144.3
[M+NH4]+ 225.086983 158.3
[M+K]+ 246.016318 150.7
[M+H-H2O]+ 190.050420 129.6
[M+HCOO]- 252.051361 160.8
[M+CH3COO]- 266.067011 196.6
[M+Na-2H]- 228.027826 145.2
[M]+ 207.05261142 140.0
[M]- 207.05370858 140.0
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.