CID 7018263

745783-73-7

Structural Information

Molecular Formula
C9H8FNO
SMILES
C[C@H](C1=CC=C(C=C1)F)N=C=O
InChI
InChI=1S/C9H8FNO/c1-7(11-6-12)8-2-4-9(10)5-3-8/h2-5,7H,1H3/t7-/m1/s1
InChIKey
MUHCZVYPBWOTTJ-SSDOTTSWSA-N
Compound name
1-fluoro-4-[(1R)-1-isocyanatoethyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

113
Patents

165.05899 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.06627 130.7
[M+Na]+ 188.04821 139.1
[M-H]- 164.05171 134.8
[M+NH4]+ 183.09281 151.8
[M+K]+ 204.02215 137.4
[M+H-H2O]+ 148.05625 123.9
[M+HCOO]- 210.05719 156.4
[M+CH3COO]- 224.07284 183.0
[M+Na-2H]- 186.03366 137.3
[M]+ 165.05844 130.3
[M]- 165.05954 130.3
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