CID 90070

5-cyanoisophthalic acid

Structural Information

Molecular Formula
C9H5NO4
SMILES
C1=C(C=C(C=C1C(=O)O)C(=O)O)C#N
InChI
InChI=1S/C9H5NO4/c10-4-5-1-6(8(11)12)3-7(2-5)9(13)14/h1-3H,(H,11,12)(H,13,14)
InChIKey
YKADUTAIRWMMFI-UHFFFAOYSA-N
Compound name
5-cyanobenzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

195
Patents

191.02185 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.029126 140.9
[M+Na]+ 214.011068 150.9
[M-H]- 190.014574 142.3
[M+NH4]+ 209.055673 157.1
[M+K]+ 229.985008 148.4
[M+H-H2O]+ 174.019110 129.2
[M+HCOO]- 236.020051 158.3
[M+CH3COO]- 250.035701 190.6
[M+Na-2H]- 211.996516 143.7
[M]+ 191.02130142 135.7
[M]- 191.02239858 135.7
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