CID 6482004

3-[(1h-1,2,4-triazol-1-yl)methyl]aniline

Structural Information

Molecular Formula
C9H10N4
SMILES
C1=CC(=CC(=C1)N)CN2C=NC=N2
InChI
InChI=1S/C9H10N4/c10-9-3-1-2-8(4-9)5-13-7-11-6-12-13/h1-4,6-7H,5,10H2
InChIKey
LFINNEVQJQXPHN-UHFFFAOYSA-N
Compound name
3-(1,2,4-triazol-1-ylmethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

174.09055 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.09783 135.4
[M+Na]+ 197.07977 144.3
[M-H]- 173.08327 138.1
[M+NH4]+ 192.12437 152.8
[M+K]+ 213.05371 140.9
[M+H-H2O]+ 157.08781 126.4
[M+HCOO]- 219.08875 158.7
[M+CH3COO]- 233.10440 148.4
[M+Na-2H]- 195.06522 142.4
[M]+ 174.09000 133.8
[M]- 174.09110 133.8
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