CID 123064

3-fluorophenyl isocyanate

Structural Information

Molecular Formula
C7H4FNO
SMILES
C1=CC(=CC(=C1)F)N=C=O
InChI
InChI=1S/C7H4FNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
InChIKey
RIKWVZGZRYDACA-UHFFFAOYSA-N
Compound name
1-fluoro-3-isocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2275
Patents

137.0277 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.034976 120.7
[M+Na]+ 160.016918 130.2
[M-H]- 136.020424 125.1
[M+NH4]+ 155.061523 143.1
[M+K]+ 175.990858 128.7
[M+H-H2O]+ 120.024960 114.3
[M+HCOO]- 182.025901 148.2
[M+CH3COO]- 196.041551 176.1
[M+Na-2H]- 158.002366 129.7
[M]+ 137.02715142 120.3
[M]- 137.02824858 120.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe