CID 20407038

2,2-dimethylpent-3-ynoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

126.06808 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.075356 128.4
[M+Na]+ 149.057298 137.8
[M-H]- 125.060804 127.4
[M+NH4]+ 144.101903 147.9
[M+K]+ 165.031238 136.5
[M+H-H2O]+ 109.065340 118.9
[M+HCOO]- 171.066281 143.4
[M+CH3COO]- 185.081931 178.7
[M+Na-2H]- 147.042746 133.1
[M]+ 126.06753142 123.3
[M]- 126.06862858 123.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe