CID 39869857

3-chloro-4,5-bis(2-methylphenyl)-4h-1,2,4-triazole

Structural Information

Molecular Formula
C16H14ClN3
SMILES
CC1=CC=CC=C1C2=NN=C(N2C3=CC=CC=C3C)Cl
InChI
InChI=1S/C16H14ClN3/c1-11-7-3-5-9-13(11)15-18-19-16(17)20(15)14-10-6-4-8-12(14)2/h3-10H,1-2H3
InChIKey
OHCMNSBOSKYQLY-UHFFFAOYSA-N
Compound name
3-chloro-4,5-bis(2-methylphenyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.08762 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.09490 165.1
[M+Na]+ 306.07684 183.2
[M+NH4]+ 301.12144 174.1
[M+K]+ 322.05078 175.5
[M-H]- 282.08034 170.7
[M+Na-2H]- 304.06229 176.2
[M]+ 283.08707 169.8
[M]- 283.08817 169.8
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.