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 141.2
[M+Na]+ 213.01583 151.6
[M-H]- 189.01933 141.6
[M+NH4]+ 208.06043 157.3
[M+K]+ 228.98977 147.9
[M+H-H2O]+ 173.02387 130.2
[M+HCOO]- 235.02481 156.3
[M+CH3COO]- 249.04046 186.6
[M+Na-2H]- 211.00128 143.1
[M]+ 190.02606 135.5
[M]- 190.02716 135.5
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

patents stripe