CID 13134460

2,2-dimethylpent-4-ynoic acid

Structural Information

Molecular Formula
C7H10O2
SMILES
CC(C)(CC#C)C(=O)O
InChI
InChI=1S/C7H10O2/c1-4-5-7(2,3)6(8)9/h1H,5H2,2-3H3,(H,8,9)
InChIKey
PAIIPYZZHKTSKK-UHFFFAOYSA-N
Compound name
2,2-dimethylpent-4-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

126.06808 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.07536 125.5
[M+Na]+ 149.05730 134.9
[M+NH4]+ 144.10190 129.1
[M+K]+ 165.03124 128.3
[M-H]- 125.06080 115.8
[M+Na-2H]- 147.04275 126.0
[M]+ 126.06753 123.1
[M]- 126.06863 123.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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Patent stripe

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