CID 13905647

2,2-dimethylbut-3-ynoic acid

Structural Information

Molecular Formula
C6H8O2
SMILES
CC(C)(C#C)C(=O)O
InChI
InChI=1S/C6H8O2/c1-4-6(2,3)5(7)8/h1H,2-3H3,(H,7,8)
InChIKey
WCDPCILUMOPENA-UHFFFAOYSA-N
Compound name
2,2-dimethylbut-3-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

248
Patents

112.05243 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.05971 124.0
[M+Na]+ 135.04165 133.7
[M-H]- 111.04515 123.1
[M+NH4]+ 130.08625 143.9
[M+K]+ 151.01559 132.7
[M+H-H2O]+ 95.049690 114.7
[M+HCOO]- 157.05063 139.3
[M+CH3COO]- 171.06628 176.6
[M+Na-2H]- 133.02710 129.3
[M]+ 112.05188 118.7
[M]- 112.05298 118.7
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