CID 417575

3-methylbut-3-enoic acid

Structural Information

Molecular Formula
C5H8O2
SMILES
CC(=C)CC(=O)O
InChI
InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h1,3H2,2H3,(H,6,7)
InChIKey
IGRURXZWJCSNKU-UHFFFAOYSA-N
Compound name
3-methylbut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

2447
Patents

100.05243 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.059706 118.2
[M+Na]+ 123.041648 125.6
[M-H]- 99.045154 117.5
[M+NH4]+ 118.086253 140.8
[M+K]+ 139.015588 125.4
[M+H-H2O]+ 83.049690 114.5
[M+HCOO]- 145.050631 139.8
[M+CH3COO]- 159.066281 165.2
[M+Na-2H]- 121.027096 122.9
[M]+ 100.05188142 117.4
[M]- 100.05297858 117.4
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