CID 61279752

3-(5-methyl-1h-1,2,4-triazol-3-yl)-5-(trifluoromethyl)aniline

Structural Information

Molecular Formula
C10H9F3N4
SMILES
CC1=NC(=NN1)C2=CC(=CC(=C2)N)C(F)(F)F
InChI
InChI=1S/C10H9F3N4/c1-5-15-9(17-16-5)6-2-7(10(11,12)13)4-8(14)3-6/h2-4H,14H2,1H3,(H,15,16,17)
InChIKey
GOJGZQUIMGDXNT-UHFFFAOYSA-N
Compound name
3-(5-methyl-1H-1,2,4-triazol-3-yl)-5-(trifluoromethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.07793 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.08521 149.8
[M+Na]+ 265.06715 160.3
[M-H]- 241.07065 148.1
[M+NH4]+ 260.11175 164.3
[M+K]+ 281.04109 154.8
[M+H-H2O]+ 225.07519 139.3
[M+HCOO]- 287.07613 166.5
[M+CH3COO]- 301.09178 191.1
[M+Na-2H]- 263.05260 153.2
[M]+ 242.07738 143.6
[M]- 242.07848 143.6
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

No patent data available for this compound.