CID 12840217

4,4-dimethylpent-2-ynoic acid

Structural Information

Molecular Formula
C7H10O2
SMILES
CC(C)(C)C#CC(=O)O
InChI
InChI=1S/C7H10O2/c1-7(2,3)5-4-6(8)9/h1-3H3,(H,8,9)
InChIKey
NAQCQFVKNLZQHE-UHFFFAOYSA-N
Compound name
4,4-dimethylpent-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

145
Patents

126.06808 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.07536 128.7
[M+Na]+ 149.05730 138.1
[M-H]- 125.06080 127.7
[M+NH4]+ 144.10190 148.2
[M+K]+ 165.03124 136.9
[M+H-H2O]+ 109.06534 119.2
[M+HCOO]- 171.06628 143.7
[M+CH3COO]- 185.08193 178.1
[M+Na-2H]- 147.04275 133.4
[M]+ 126.06753 123.5
[M]- 126.06863 123.5
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