CID 12487266

Dtxsid001343607

Structural Information

Molecular Formula
C5H8O2
SMILES
C/C(=C/C=O)/CO
InChI
InChI=1S/C5H8O2/c1-5(4-7)2-3-6/h2-3,7H,4H2,1H3/b5-2-
InChIKey
BSHDRMLUCYMQOP-DJWKRKHSSA-N
Compound name
(Z)-4-hydroxy-3-methylbut-2-enal
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

32
Patents

100.05243 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.05971 118.3
[M+Na]+ 123.04165 126.0
[M-H]- 99.045154 117.6
[M+NH4]+ 118.08625 141.0
[M+K]+ 139.01559 125.4
[M+H-H2O]+ 83.049690 114.5
[M+HCOO]- 145.05063 140.9
[M+CH3COO]- 159.06628 163.7
[M+Na-2H]- 121.02710 124.3
[M]+ 100.05188 118.1
[M]- 100.05298 118.1
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