CID 58920817

1-isocyanato-1-(trifluoromethyl)cyclopropane

Structural Information

Molecular Formula
C5H4F3NO
SMILES
C1CC1(C(F)(F)F)N=C=O
InChI
InChI=1S/C5H4F3NO/c6-5(7,8)4(1-2-4)9-3-10/h1-2H2
InChIKey
XZDYKHMQWQNTIN-UHFFFAOYSA-N
Compound name
1-isocyanato-1-(trifluoromethyl)cyclopropane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

151.0245 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.03178 122.3
[M+Na]+ 174.01372 133.0
[M-H]- 150.01722 125.1
[M+NH4]+ 169.05832 140.8
[M+K]+ 189.98766 131.8
[M+H-H2O]+ 134.02176 115.4
[M+HCOO]- 196.02270 144.8
[M+CH3COO]- 210.03835 180.4
[M+Na-2H]- 171.99917 131.2
[M]+ 151.02395 121.7
[M]- 151.02505 121.7
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