CID 643498

132740-44-4

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

355
Patents

151.04333 Da
Monoisotopic Mass

2.9
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

No literature data available for this compound.

Patent stripe

patents stripe