CID 10241099

4-cyano-3-methylbenzoic acid

Structural Information

Molecular Formula
C9H7NO2
SMILES
CC1=C(C=CC(=C1)C(=O)O)C#N
InChI
InChI=1S/C9H7NO2/c1-6-4-7(9(11)12)2-3-8(6)5-10/h2-4H,1H3,(H,11,12)
InChIKey
LTRYUAZFLOGRLJ-UHFFFAOYSA-N
Compound name
4-cyano-3-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

291
Patents

161.04768 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.05496 132.9
[M+Na]+ 184.03690 144.9
[M+NH4]+ 179.08150 137.3
[M+K]+ 200.01084 136.6
[M-H]- 160.04040 126.9
[M+Na-2H]- 182.02235 136.5
[M]+ 161.04713 132.0
[M]- 161.04823 132.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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