CID 2733376

1-fluoro-4-(isocyanatomethyl)benzene

Structural Information

Molecular Formula
C8H6FNO
SMILES
C1=CC(=CC=C1CN=C=O)F
InChI
InChI=1S/C8H6FNO/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4H,5H2
InChIKey
HHSIWJYERNCLKQ-UHFFFAOYSA-N
Compound name
1-fluoro-4-(isocyanatomethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

823
Patents

151.04333 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.050606 125.5
[M+Na]+ 174.032548 134.6
[M-H]- 150.036054 129.6
[M+NH4]+ 169.077153 147.3
[M+K]+ 190.006488 132.7
[M+H-H2O]+ 134.040590 118.8
[M+HCOO]- 196.041531 152.6
[M+CH3COO]- 210.057181 179.2
[M+Na-2H]- 172.017996 133.9
[M]+ 151.04278142 125.4
[M]- 151.04387858 125.4
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