CID 2783237

50528-80-8

Structural Information

Molecular Formula
C7H2F3NO
SMILES
C1=C(C=C(C(=C1F)N=C=O)F)F
InChI
InChI=1S/C7H2F3NO/c8-4-1-5(9)7(11-3-12)6(10)2-4/h1-2H
InChIKey
XORSGSHLSDFOHP-UHFFFAOYSA-N
Compound name
1,3,5-trifluoro-2-isocyanatobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

173.00885 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.016126 125.3
[M+Na]+ 195.998068 136.7
[M-H]- 172.001574 127.5
[M+NH4]+ 191.042673 146.6
[M+K]+ 211.972008 134.2
[M+H-H2O]+ 156.006110 117.2
[M+HCOO]- 218.007051 150.5
[M+CH3COO]- 232.022701 184.0
[M+Na-2H]- 193.983516 131.6
[M]+ 173.00830142 123.2
[M]- 173.00939858 123.2
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