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

116
Patents

165.05899 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.066266 130.7
[M+Na]+ 188.048208 139.1
[M-H]- 164.051714 134.8
[M+NH4]+ 183.092813 151.8
[M+K]+ 204.022148 137.4
[M+H-H2O]+ 148.056250 123.9
[M+HCOO]- 210.057191 156.4
[M+CH3COO]- 224.072841 183.0
[M+Na-2H]- 186.033656 137.3
[M]+ 165.05844142 130.3
[M]- 165.05953858 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