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

6
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 127.1
[M+Na]+ 149.057298 135.7
[M-H]- 125.060804 125.8
[M+NH4]+ 144.101903 146.3
[M+K]+ 165.031238 134.7
[M+H-H2O]+ 109.065340 117.1
[M+HCOO]- 171.066281 141.7
[M+CH3COO]- 185.081931 180.7
[M+Na-2H]- 147.042746 129.1
[M]+ 126.06753142 121.3
[M]- 126.06862858 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

patents stripe