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

232
Patents

191.02185 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.02913 140.9
[M+Na]+ 214.01107 150.9
[M-H]- 190.01457 142.3
[M+NH4]+ 209.05567 157.1
[M+K]+ 229.98501 148.4
[M+H-H2O]+ 174.01911 129.2
[M+HCOO]- 236.02005 158.3
[M+CH3COO]- 250.03570 190.6
[M+Na-2H]- 211.99652 143.7
[M]+ 191.02130 135.7
[M]- 191.02240 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