CID 61399009

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

Structural Information

Molecular Formula
C9H9ClN4
SMILES
CC1=NC(=NN1)C2=C(C=C(C=C2)N)Cl
InChI
InChI=1S/C9H9ClN4/c1-5-12-9(14-13-5)7-3-2-6(11)4-8(7)10/h2-4H,11H2,1H3,(H,12,13,14)
InChIKey
RHQWCQAZOXBOJJ-UHFFFAOYSA-N
Compound name
3-chloro-4-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.05157 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.058846 143.8
[M+Na]+ 231.040788 154.7
[M-H]- 207.044294 145.5
[M+NH4]+ 226.085393 160.4
[M+K]+ 247.014728 148.6
[M+H-H2O]+ 191.048830 135.8
[M+HCOO]- 253.049771 160.7
[M+CH3COO]- 267.065421 156.2
[M+Na-2H]- 229.026236 148.0
[M]+ 208.05102142 142.9
[M]- 208.05211858 142.9
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

No patent data available for this compound.