CID 54593596

1249340-18-8

Structural Information

Molecular Formula
C9H10N4
SMILES
C1=CC(=CC(=C1)C2=NC=NN2)CN
InChI
InChI=1S/C9H10N4/c10-5-7-2-1-3-8(4-7)9-11-6-12-13-9/h1-4,6H,5,10H2,(H,11,12,13)
InChIKey
AUKXMWCZHJEYEQ-UHFFFAOYSA-N
Compound name
[3-(1H-1,2,4-triazol-5-yl)phenyl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

174.09055 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.097826 135.8
[M+Na]+ 197.079768 144.3
[M-H]- 173.083274 137.1
[M+NH4]+ 192.124373 152.4
[M+K]+ 213.053708 140.0
[M+H-H2O]+ 157.087810 127.1
[M+HCOO]- 219.088751 157.6
[M+CH3COO]- 233.104401 148.1
[M+Na-2H]- 195.065216 142.3
[M]+ 174.09000142 132.3
[M]- 174.09109858 132.3
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

patents stripe