CID 12080905

5-ethynylisophthalic acid

Structural Information

Molecular Formula
C10H6O4
SMILES
C#CC1=CC(=CC(=C1)C(=O)O)C(=O)O
InChI
InChI=1S/C10H6O4/c1-2-6-3-7(9(11)12)5-8(4-6)10(13)14/h1,3-5H,(H,11,12)(H,13,14)
InChIKey
XKEUZQRIANAGPB-UHFFFAOYSA-N
Compound name
5-ethynylbenzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

202
Patents

190.02661 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.03389 137.6
[M+Na]+ 213.01583 148.5
[M+NH4]+ 208.06043 140.4
[M+K]+ 228.98977 141.8
[M-H]- 189.01933 129.1
[M+Na-2H]- 211.00128 139.0
[M]+ 190.02606 135.6
[M]- 190.02716 135.6
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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