CID 361762

3-hydroxypentanedinitrile

Structural Information

Molecular Formula
C5H6N2O
SMILES
C(C#N)C(CC#N)O
InChI
InChI=1S/C5H6N2O/c6-3-1-5(8)2-4-7/h5,8H,1-2H2
InChIKey
NMFITULDMUZCQD-UHFFFAOYSA-N
Compound name
3-hydroxypentanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

320
Patents

110.04801 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 111.05529 135.4
[M+Na]+ 133.03723 144.2
[M-H]- 109.04073 137.0
[M+NH4]+ 128.08183 150.1
[M+K]+ 149.01117 143.6
[M+H-H2O]+ 93.045270 121.7
[M+HCOO]- 155.04621 147.4
[M+CH3COO]- 169.06186 204.9
[M+Na-2H]- 131.02268 138.6
[M]+ 110.04746 127.4
[M]- 110.04856 127.4
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