CID 16218380

932710-67-3

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

173.00885 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.01613 125.3
[M+Na]+ 195.99807 136.7
[M-H]- 172.00157 127.5
[M+NH4]+ 191.04267 146.6
[M+K]+ 211.97201 134.2
[M+H-H2O]+ 156.00611 117.2
[M+HCOO]- 218.00705 150.5
[M+CH3COO]- 232.02270 184.0
[M+Na-2H]- 193.98352 131.6
[M]+ 173.00830 123.2
[M]- 173.00940 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

literature stripe

Patent stripe

patents stripe