CID 91586

3-hydroxypent-4-enenitrile

Structural Information

Molecular Formula
C5H7NO
SMILES
C=CC(CC#N)O
InChI
InChI=1S/C5H7NO/c1-2-5(7)3-4-6/h2,5,7H,1,3H2
InChIKey
PBCLOVRWBLGJQA-UHFFFAOYSA-N
Compound name
3-hydroxypent-4-enenitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

30
References

64
Patents

97.052765 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 98.060041 119.8
[M+Na]+ 120.04198 129.6
[M+NH4]+ 115.08659 124.2
[M+K]+ 136.01592 121.8
[M-H]- 96.045489 111.8
[M+Na-2H]- 118.02743 121.3
[M]+ 97.052216 117.8
[M]- 97.053314 117.8
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