CID 642108

5-methyl-2-furonitrile

Structural Information

Molecular Formula
C6H5NO
SMILES
CC1=CC=C(O1)C#N
InChI
InChI=1S/C6H5NO/c1-5-2-3-6(4-7)8-5/h2-3H,1H3
InChIKey
XGCRBVWSFYTMEC-UHFFFAOYSA-N
Compound name
5-methylfuran-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

175
Patents

107.03712 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 108.04440 116.8
[M+Na]+ 130.02634 128.5
[M-H]- 106.02984 121.1
[M+NH4]+ 125.07094 138.2
[M+K]+ 146.00028 127.6
[M+H-H2O]+ 90.034380 105.4
[M+HCOO]- 152.03532 138.7
[M+CH3COO]- 166.05097 180.4
[M+Na-2H]- 128.01179 124.4
[M]+ 107.03657 113.6
[M]- 107.03767 113.6
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