CID 137698877

2107921-28-6

Structural Information

Molecular Formula
C8H6F3NO
SMILES
CC1=C(C(=CO1)C(F)(F)F)CC#N
InChI
InChI=1S/C8H6F3NO/c1-5-6(2-3-12)7(4-13-5)8(9,10)11/h4H,2H2,1H3
InChIKey
JWMISDNJZFDYHS-UHFFFAOYSA-N
Compound name
2-[2-methyl-4-(trifluoromethyl)furan-3-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

189.04015 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.04743 130.2
[M+Na]+ 212.02937 141.9
[M-H]- 188.03287 130.9
[M+NH4]+ 207.07397 148.7
[M+K]+ 228.00331 140.4
[M+H-H2O]+ 172.03741 116.6
[M+HCOO]- 234.03835 147.3
[M+CH3COO]- 248.05400 194.0
[M+Na-2H]- 210.01482 135.3
[M]+ 189.03960 124.1
[M]- 189.04070 124.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.