CID 83854594

1-(difluoromethyl)-3-isocyanatobenzene

Structural Information

Molecular Formula
C8H5F2NO
SMILES
C1=CC(=CC(=C1)N=C=O)C(F)F
InChI
InChI=1S/C8H5F2NO/c9-8(10)6-2-1-3-7(4-6)11-5-12/h1-4,8H
InChIKey
YPDMVXLKBSSSMV-UHFFFAOYSA-N
Compound name
1-(difluoromethyl)-3-isocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

169.03392 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.041196 128.7
[M+Na]+ 192.023138 137.6
[M-H]- 168.026644 131.5
[M+NH4]+ 187.067743 149.6
[M+K]+ 207.997078 135.7
[M+H-H2O]+ 152.031180 121.1
[M+HCOO]- 214.032121 153.7
[M+CH3COO]- 228.047771 182.8
[M+Na-2H]- 190.008586 135.2
[M]+ 169.03337142 126.8
[M]- 169.03446858 126.8
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