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]+ 176.070596 137.1
[M+Na]+ 198.052538 148.3
[M-H]- 174.056044 140.2
[M+NH4]+ 193.097143 155.3
[M+K]+ 214.026478 145.5
[M+H-H2O]+ 158.060580 125.8
[M+HCOO]- 220.061521 156.1
[M+CH3COO]- 234.077171 192.8
[M+Na-2H]- 196.037986 140.8
[M]+ 175.06277142 133.1
[M]- 175.06386858 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