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

82
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 118.5
[M+Na]+ 120.04198 127.6
[M-H]- 96.045489 118.4
[M+NH4]+ 115.08659 139.0
[M+K]+ 136.01592 126.8
[M+H-H2O]+ 80.050025 108.1
[M+HCOO]- 142.05097 137.3
[M+CH3COO]- 156.06662 178.5
[M+Na-2H]- 118.02743 124.3
[M]+ 97.052216 112.8
[M]- 97.053314 112.8
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