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

3
Patents

179.01941 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.02669 123.6
[M+Na]+ 202.00863 139.7
[M-H]- 178.01213 126.0
[M+NH4]+ 197.05323 140.3
[M+K]+ 217.98257 134.7
[M+H-H2O]+ 162.01667 114.3
[M+HCOO]- 224.01761 140.2
[M+CH3COO]- 238.03326 192.3
[M+Na-2H]- 199.99408 131.1
[M]+ 179.01886 119.7
[M]- 179.01996 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