CID 55303270

22104-89-8

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

126.06808 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.07536 127.1
[M+Na]+ 149.05730 135.7
[M-H]- 125.06080 125.8
[M+NH4]+ 144.10190 146.3
[M+K]+ 165.03124 134.7
[M+H-H2O]+ 109.06534 117.1
[M+HCOO]- 171.06628 141.7
[M+CH3COO]- 185.08193 180.7
[M+Na-2H]- 147.04275 129.1
[M]+ 126.06753 121.3
[M]- 126.06863 121.3
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

No patent data available for this compound.