CID 593258

2,4-difluorophenyl isocyanate

Structural Information

Molecular Formula
C7H3F2NO
SMILES
C1=CC(=C(C=C1F)F)N=C=O
InChI
InChI=1S/C7H3F2NO/c8-5-1-2-7(10-4-11)6(9)3-5/h1-3H
InChIKey
HNENEALJPWJWJY-UHFFFAOYSA-N
Compound name
2,4-difluoro-1-isocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1958
Patents

155.01826 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.02554 123.0
[M+Na]+ 178.00748 133.4
[M-H]- 154.01098 126.3
[M+NH4]+ 173.05208 144.8
[M+K]+ 193.98142 131.4
[M+H-H2O]+ 138.01552 115.7
[M+HCOO]- 200.01646 149.3
[M+CH3COO]- 214.03211 180.0
[M+Na-2H]- 175.99293 130.6
[M]+ 155.01771 121.7
[M]- 155.01881 121.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe