CID 6406

Acetone cyanohydrin

Structural Information

Molecular Formula
C4H7NO
SMILES
CC(C)(C#N)O
InChI
InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3
InChIKey
MWFMGBPGAXYFAR-UHFFFAOYSA-N
Compound name
2-hydroxy-2-methylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

52
References

13563
Patents

85.052765 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 86.060041 116.6
[M+Na]+ 108.04198 126.4
[M-H]- 84.045489 117.0
[M+NH4]+ 103.08659 137.9
[M+K]+ 124.01592 126.5
[M+H-H2O]+ 68.050025 106.9
[M+HCOO]- 130.05097 135.1
[M+CH3COO]- 144.06662 176.2
[M+Na-2H]- 106.02743 124.5
[M]+ 85.052216 111.4
[M]- 85.053314 111.4
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