CID 10964423

3,4-dihydroxybutanenitrile

Structural Information

Molecular Formula
C4H7NO2
SMILES
C(C#N)C(CO)O
InChI
InChI=1S/C4H7NO2/c5-2-1-4(7)3-6/h4,6-7H,1,3H2
InChIKey
MXKPBRJADBPHSC-UHFFFAOYSA-N
Compound name
3,4-dihydroxybutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

129
Patents

101.047676 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 102.05495 118.4
[M+Na]+ 124.03689 127.2
[M-H]- 100.04040 117.2
[M+NH4]+ 119.08150 138.2
[M+K]+ 140.01083 126.9
[M+H-H2O]+ 84.044936 108.1
[M+HCOO]- 146.04588 136.3
[M+CH3COO]- 160.06153 176.1
[M+Na-2H]- 122.02234 124.3
[M]+ 101.04713 112.7
[M]- 101.04822 112.7
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