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

86
Patents

126.06808 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.075356 128.1
[M+Na]+ 149.057298 137.4
[M-H]- 125.060804 127.0
[M+NH4]+ 144.101903 147.5
[M+K]+ 165.031238 136.1
[M+H-H2O]+ 109.065340 118.6
[M+HCOO]- 171.066281 143.1
[M+CH3COO]- 185.081931 179.3
[M+Na-2H]- 147.042746 132.9
[M]+ 126.06753142 123.1
[M]- 126.06862858 123.1
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