CID 25218974

1,2,3-trifluoro-5-isocyanatobenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
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

No literature data available for this compound.

Patent stripe

patents stripe