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

332
Patents

151.04333 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.05061 125.5
[M+Na]+ 174.03255 134.6
[M-H]- 150.03605 129.6
[M+NH4]+ 169.07715 147.3
[M+K]+ 190.00649 132.7
[M+H-H2O]+ 134.04059 118.8
[M+HCOO]- 196.04153 152.6
[M+CH3COO]- 210.05718 179.2
[M+Na-2H]- 172.01800 133.9
[M]+ 151.04278 125.4
[M]- 151.04388 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