CID 61990445

1,2-difluoro-4-isocyanato-5-nitrobenzene

Structural Information

Molecular Formula
C7H2F2N2O3
SMILES
C1=C(C(=CC(=C1F)F)[N+](=O)[O-])N=C=O
InChI
InChI=1S/C7H2F2N2O3/c8-4-1-6(10-3-12)7(11(13)14)2-5(4)9/h1-2H
InChIKey
UZWGWEILROMHKR-UHFFFAOYSA-N
Compound name
1,2-difluoro-4-isocyanato-5-nitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

200.00334 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.01062 131.7
[M+Na]+ 222.99256 141.7
[M-H]- 198.99606 135.2
[M+NH4]+ 218.03716 150.9
[M+K]+ 238.96650 135.9
[M+H-H2O]+ 183.00060 128.7
[M+HCOO]- 245.00154 159.1
[M+CH3COO]- 259.01719 182.3
[M+Na-2H]- 220.97801 139.5
[M]+ 200.00279 129.7
[M]- 200.00389 129.7
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