CID 23008673

915924-22-0

Structural Information

Molecular Formula
C9H10N4
SMILES
CC1=NC(=NN1)C2=CC(=CC=C2)N
InChI
InChI=1S/C9H10N4/c1-6-11-9(13-12-6)7-3-2-4-8(10)5-7/h2-5H,10H2,1H3,(H,11,12,13)
InChIKey
ZULNBCXKBBLYRY-UHFFFAOYSA-N
Compound name
3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

174.09055 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.09783 136.5
[M+Na]+ 197.07977 146.0
[M-H]- 173.08327 138.3
[M+NH4]+ 192.12437 153.5
[M+K]+ 213.05371 141.6
[M+H-H2O]+ 157.08781 128.1
[M+HCOO]- 219.08875 158.4
[M+CH3COO]- 233.10440 149.2
[M+Na-2H]- 195.06522 142.2
[M]+ 174.09000 133.5
[M]- 174.09110 133.5
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