CID 4588683

1-fluoro-2-(2-isocyanatoethyl)benzene

Structural Information

Molecular Formula
C9H8FNO
SMILES
C1=CC=C(C(=C1)CCN=C=O)F
InChI
InChI=1S/C9H8FNO/c10-9-4-2-1-3-8(9)5-6-11-7-12/h1-4H,5-6H2
InChIKey
CWAAEUQHLYIEBC-UHFFFAOYSA-N
Compound name
1-fluoro-2-(2-isocyanatoethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

165.05899 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.066266 130.2
[M+Na]+ 188.048208 138.8
[M-H]- 164.051714 134.2
[M+NH4]+ 183.092813 151.4
[M+K]+ 204.022148 136.7
[M+H-H2O]+ 148.056250 123.3
[M+HCOO]- 210.057191 157.0
[M+CH3COO]- 224.072841 182.2
[M+Na-2H]- 186.033656 138.1
[M]+ 165.05844142 130.5
[M]- 165.05953858 130.5
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