CID 3446512

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

Structural Information

Molecular Formula
C8H8N4
SMILES
C1=CC=C(C(=C1)C2=NC=NN2)N
InChI
InChI=1S/C8H8N4/c9-7-4-2-1-3-6(7)8-10-5-11-12-8/h1-5H,9H2,(H,10,11,12)
InChIKey
NYMHNGVJCDTDPP-UHFFFAOYSA-N
Compound name
2-(1H-1,2,4-triazol-5-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

71
Patents

160.07489 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.08217 131.4
[M+Na]+ 183.06411 140.3
[M-H]- 159.06761 132.9
[M+NH4]+ 178.10871 148.6
[M+K]+ 199.03805 136.2
[M+H-H2O]+ 143.07215 122.9
[M+HCOO]- 205.07309 153.6
[M+CH3COO]- 219.08874 144.2
[M+Na-2H]- 181.04956 138.4
[M]+ 160.07434 127.6
[M]- 160.07544 127.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe