CID 15324060

3-(5-methylfuran-2-yl)-3-oxopropanenitrile

Structural Information

Molecular Formula
C8H7NO2
SMILES
CC1=CC=C(O1)C(=O)CC#N
InChI
InChI=1S/C8H7NO2/c1-6-2-3-8(11-6)7(10)4-5-9/h2-3H,4H2,1H3
InChIKey
MZLDNLHMYMGVEF-UHFFFAOYSA-N
Compound name
3-(5-methylfuran-2-yl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

149.04768 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.05496 129.0
[M+Na]+ 172.03690 139.9
[M-H]- 148.04040 133.1
[M+NH4]+ 167.08150 148.7
[M+K]+ 188.01084 138.8
[M+H-H2O]+ 132.04494 117.1
[M+HCOO]- 194.04588 149.7
[M+CH3COO]- 208.06153 187.6
[M+Na-2H]- 170.02235 134.4
[M]+ 149.04713 126.5
[M]- 149.04823 126.5
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