CID 63109931

2,4-difluoro-1-(isocyanatomethyl)benzene

Structural Information

Molecular Formula
C8H5F2NO
SMILES
C1=CC(=C(C=C1F)F)CN=C=O
InChI
InChI=1S/C8H5F2NO/c9-7-2-1-6(4-11-5-12)8(10)3-7/h1-3H,4H2
InChIKey
XLVJXDIJPMYSOZ-UHFFFAOYSA-N
Compound name
2,4-difluoro-1-(isocyanatomethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

169.03392 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.041196 127.7
[M+Na]+ 192.023138 137.8
[M-H]- 168.026644 130.8
[M+NH4]+ 187.067743 149.0
[M+K]+ 207.997078 135.5
[M+H-H2O]+ 152.031180 120.3
[M+HCOO]- 214.032121 153.7
[M+CH3COO]- 228.047771 183.1
[M+Na-2H]- 190.008586 134.8
[M]+ 169.03337142 126.9
[M]- 169.03446858 126.9
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