CID 535246

2,3-dimethylbut-2-enoic acid

Structural Information

Molecular Formula
C6H10O2
SMILES
CC(=C(C)C(=O)O)C
InChI
InChI=1S/C6H10O2/c1-4(2)5(3)6(7)8/h1-3H3,(H,7,8)
InChIKey
UAXOELSVPTZZQG-UHFFFAOYSA-N
Compound name
2,3-dimethylbut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

38519
Patents

114.06808 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.07536 123.0
[M+Na]+ 137.05730 129.9
[M-H]- 113.06080 122.3
[M+NH4]+ 132.10190 145.0
[M+K]+ 153.03124 129.8
[M+H-H2O]+ 97.065340 119.2
[M+HCOO]- 159.06628 143.2
[M+CH3COO]- 173.08193 168.5
[M+Na-2H]- 135.04275 125.9
[M]+ 114.06753 121.8
[M]- 114.06863 121.8
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