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]+ 152.050606 124.9
[M+Na]+ 174.032548 134.9
[M-H]- 150.036054 129.5
[M+NH4]+ 169.077153 147.0
[M+K]+ 190.006488 133.1
[M+H-H2O]+ 134.040590 118.5
[M+HCOO]- 196.041531 152.0
[M+CH3COO]- 210.057181 180.3
[M+Na-2H]- 172.017996 132.6
[M]+ 151.04278142 125.2
[M]- 151.04387858 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