CID 22925592

2377030-70-9

Structural Information

Molecular Formula
C9H4N2O2
SMILES
C1=CC(=C(C(=C1)C#N)C(=O)O)C#N
InChI
InChI=1S/C9H4N2O2/c10-4-6-2-1-3-7(5-11)8(6)9(12)13/h1-3H,(H,12,13)
InChIKey
FKWMRAFKCPDSJU-UHFFFAOYSA-N
Compound name
2,6-dicyanobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

172.02728 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.03456 151.1
[M+Na]+ 195.01650 161.5
[M-H]- 171.02000 154.1
[M+NH4]+ 190.06110 164.0
[M+K]+ 210.99044 158.2
[M+H-H2O]+ 155.02454 136.5
[M+HCOO]- 217.02548 163.2
[M+CH3COO]- 231.04113 211.8
[M+Na-2H]- 193.00195 152.9
[M]+ 172.02673 142.9
[M]- 172.02783 142.9
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