CID 13997879

4-cyano-3,5-dimethylbenzoic acid

Structural Information

Molecular Formula
C10H9NO2
SMILES
CC1=CC(=CC(=C1C#N)C)C(=O)O
InChI
InChI=1S/C10H9NO2/c1-6-3-8(10(12)13)4-7(2)9(6)5-11/h3-4H,1-2H3,(H,12,13)
InChIKey
DNOXFFNRMSJGBK-UHFFFAOYSA-N
Compound name
4-cyano-3,5-dimethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

175.06332 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.07060 137.1
[M+Na]+ 198.05254 148.3
[M-H]- 174.05604 140.2
[M+NH4]+ 193.09714 155.3
[M+K]+ 214.02648 145.5
[M+H-H2O]+ 158.06058 125.8
[M+HCOO]- 220.06152 156.1
[M+CH3COO]- 234.07717 192.8
[M+Na-2H]- 196.03799 140.8
[M]+ 175.06277 133.1
[M]- 175.06387 133.1
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

patents stripe