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]+ 243.085206 149.8
[M+Na]+ 265.067148 160.3
[M-H]- 241.070654 148.1
[M+NH4]+ 260.111753 164.3
[M+K]+ 281.041088 154.8
[M+H-H2O]+ 225.075190 139.3
[M+HCOO]- 287.076131 166.5
[M+CH3COO]- 301.091781 191.1
[M+Na-2H]- 263.052596 153.2
[M]+ 242.07738142 143.6
[M]- 242.07847858 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.