CID 137698964

1-cyano-2-(trifluoromethyl)cyclopropane-1-carboxylic acid

Structural Information

Molecular Formula
C6H4F3NO2
SMILES
C1C(C1(C#N)C(=O)O)C(F)(F)F
InChI
InChI=1S/C6H4F3NO2/c7-6(8,9)3-1-5(3,2-10)4(11)12/h3H,1H2,(H,11,12)
InChIKey
PKJHRVSFVVXNMT-UHFFFAOYSA-N
Compound name
1-cyano-2-(trifluoromethyl)cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

179.01941 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.026686 123.6
[M+Na]+ 202.008628 139.7
[M-H]- 178.012134 126.0
[M+NH4]+ 197.053233 140.3
[M+K]+ 217.982568 134.7
[M+H-H2O]+ 162.016670 114.3
[M+HCOO]- 224.017611 140.2
[M+CH3COO]- 238.033261 192.3
[M+Na-2H]- 199.994076 131.1
[M]+ 179.01886142 119.7
[M]- 179.01995858 119.7
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

patents stripe