CID 20093161

1-(difluoromethyl)-4-isocyanatobenzene

Structural Information

Molecular Formula
C8H5F2NO
SMILES
C1=CC(=CC=C1C(F)F)N=C=O
InChI
InChI=1S/C8H5F2NO/c9-8(10)6-1-3-7(4-2-6)11-5-12/h1-4,8H
InChIKey
DKWICSHYDXWLBK-UHFFFAOYSA-N
Compound name
1-(difluoromethyl)-4-isocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

169.03392 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.04120 128.7
[M+Na]+ 192.02314 137.6
[M-H]- 168.02664 131.5
[M+NH4]+ 187.06774 149.6
[M+K]+ 207.99708 135.7
[M+H-H2O]+ 152.03118 121.1
[M+HCOO]- 214.03212 153.7
[M+CH3COO]- 228.04777 182.8
[M+Na-2H]- 190.00859 135.2
[M]+ 169.03337 126.8
[M]- 169.03447 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