CID 59350815

2-iodo-4-(trifluoromethyl)benzonitrile

Structural Information

Molecular Formula
C8H3F3IN
SMILES
C1=CC(=C(C=C1C(F)(F)F)I)C#N
InChI
InChI=1S/C8H3F3IN/c9-8(10,11)6-2-1-5(4-13)7(12)3-6/h1-3H
InChIKey
ONPNIYQHISNPRM-UHFFFAOYSA-N
Compound name
2-iodo-4-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

296.92624 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.93352 140.3
[M+Na]+ 319.91546 145.3
[M-H]- 295.91896 134.4
[M+NH4]+ 314.96006 153.8
[M+K]+ 335.88940 147.1
[M+H-H2O]+ 279.92350 123.9
[M+HCOO]- 341.92444 152.7
[M+CH3COO]- 355.94009 202.0
[M+Na-2H]- 317.90091 134.9
[M]+ 296.92569 130.0
[M]- 296.92679 130.0
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