CID 13639781

34250-16-3

Structural Information

Molecular Formula
C6H5NO
SMILES
C1CC(=O)C=C1C#N
InChI
InChI=1S/C6H5NO/c7-4-5-1-2-6(8)3-5/h3H,1-2H2
InChIKey
FPQQNWAYKBBBLC-UHFFFAOYSA-N
Compound name
3-oxocyclopentene-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

107.03712 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 108.04440 119.5
[M+Na]+ 130.02634 130.5
[M-H]- 106.02984 123.2
[M+NH4]+ 125.07094 141.8
[M+K]+ 146.00028 128.1
[M+H-H2O]+ 90.034380 108.2
[M+HCOO]- 152.03532 141.0
[M+CH3COO]- 166.05097 180.0
[M+Na-2H]- 128.01179 125.2
[M]+ 107.03657 113.8
[M]- 107.03767 113.8
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