CID 45090517

200509-15-5

Structural Information

Molecular Formula
C8H6FNO
SMILES
CC1=CC(=CC(=C1)F)N=C=O
InChI
InChI=1S/C8H6FNO/c1-6-2-7(9)4-8(3-6)10-5-11/h2-4H,1H3
InChIKey
IRMOGDURIXFFFI-UHFFFAOYSA-N
Compound name
1-fluoro-3-isocyanato-5-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

151.04333 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.05061 124.9
[M+Na]+ 174.03255 134.9
[M-H]- 150.03605 129.5
[M+NH4]+ 169.07715 147.0
[M+K]+ 190.00649 133.1
[M+H-H2O]+ 134.04059 118.5
[M+HCOO]- 196.04153 152.0
[M+CH3COO]- 210.05718 180.3
[M+Na-2H]- 172.01800 132.6
[M]+ 151.04278 125.2
[M]- 151.04388 125.2
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