CID 2734708

3,4-difluorophenyl isocyanate

Structural Information

Molecular Formula
C7H3F2NO
SMILES
C1=CC(=C(C=C1N=C=O)F)F
InChI
InChI=1S/C7H3F2NO/c8-6-2-1-5(10-4-11)3-7(6)9/h1-3H
InChIKey
YBWJVFMNWMLZEN-UHFFFAOYSA-N
Compound name
1,2-difluoro-4-isocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

797
Patents

155.01826 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.025536 123.0
[M+Na]+ 178.007478 133.4
[M-H]- 154.010984 126.3
[M+NH4]+ 173.052083 144.8
[M+K]+ 193.981418 131.4
[M+H-H2O]+ 138.015520 115.7
[M+HCOO]- 200.016461 149.3
[M+CH3COO]- 214.032111 180.0
[M+Na-2H]- 175.992926 130.6
[M]+ 155.01771142 121.7
[M]- 155.01880858 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