CID 1472597

139591-04-1

Structural Information

Molecular Formula
C11H7F3N2
SMILES
C#CCN1C2=CC=CC=C2N=C1C(F)(F)F
InChI
InChI=1S/C11H7F3N2/c1-2-7-16-9-6-4-3-5-8(9)15-10(16)11(12,13)14/h1,3-6H,7H2
InChIKey
BGVAOBAJEPPXHE-UHFFFAOYSA-N
Compound name
1-prop-2-ynyl-2-(trifluoromethyl)benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

224.05614 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.06342 143.2
[M+Na]+ 247.04536 156.3
[M-H]- 223.04886 139.8
[M+NH4]+ 242.08996 159.4
[M+K]+ 263.01930 149.8
[M+H-H2O]+ 207.05340 127.6
[M+HCOO]- 269.05434 156.1
[M+CH3COO]- 283.06999 195.8
[M+Na-2H]- 245.03081 147.8
[M]+ 224.05559 136.1
[M]- 224.05669 136.1
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