CID 77434

3818-32-4

Structural Information

Molecular Formula
C5H10O4
SMILES
C(C(CO)(CO)C=O)O
InChI
InChI=1S/C5H10O4/c6-1-5(2-7,3-8)4-9/h1,7-9H,2-4H2
InChIKey
JCQKQWAONVEFJC-UHFFFAOYSA-N
Compound name
3-hydroxy-2,2-bis(hydroxymethyl)propanal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1133
Patents

134.0579 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.065176 126.7
[M+Na]+ 157.047118 133.7
[M-H]- 133.050624 123.0
[M+NH4]+ 152.091723 146.5
[M+K]+ 173.021058 132.5
[M+H-H2O]+ 117.055160 123.2
[M+HCOO]- 179.056101 145.8
[M+CH3COO]- 193.071751 163.7
[M+Na-2H]- 155.032566 133.4
[M]+ 134.05735142 126.5
[M]- 134.05844858 126.5
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