CID 43138504

4-(methylamino)-2-(trifluoromethyl)benzonitrile

Structural Information

Molecular Formula
C9H7F3N2
SMILES
CNC1=CC(=C(C=C1)C#N)C(F)(F)F
InChI
InChI=1S/C9H7F3N2/c1-14-7-3-2-6(5-13)8(4-7)9(10,11)12/h2-4,14H,1H3
InChIKey
ZOOQTZBWYPVCFN-UHFFFAOYSA-N
Compound name
4-(methylamino)-2-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

200.05614 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.06342 138.0
[M+Na]+ 223.04536 148.5
[M-H]- 199.04886 138.0
[M+NH4]+ 218.08996 155.2
[M+K]+ 239.01930 145.3
[M+H-H2O]+ 183.05340 123.8
[M+HCOO]- 245.05434 155.5
[M+CH3COO]- 259.06999 199.2
[M+Na-2H]- 221.03081 143.3
[M]+ 200.05559 128.9
[M]- 200.05669 128.9
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