CID 2733266

39718-32-6

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

518
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

No literature data available for this compound.

Patent stripe

patents stripe