CID 11120110

1-(3-iodo-4-aminobenzyl)-1h-1,2,4-triazole

Structural Information

Molecular Formula
C9H9IN4
SMILES
C1=CC(=C(C=C1CN2C=NC=N2)I)N
InChI
InChI=1S/C9H9IN4/c10-8-3-7(1-2-9(8)11)4-14-6-12-5-13-14/h1-3,5-6H,4,11H2
InChIKey
MZMFYNKMWSQZGJ-UHFFFAOYSA-N
Compound name
2-iodo-4-(1,2,4-triazol-1-ylmethyl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

299.98718 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.99446 146.2
[M+Na]+ 322.97640 148.6
[M-H]- 298.97990 142.0
[M+NH4]+ 318.02100 158.2
[M+K]+ 338.95034 150.7
[M+H-H2O]+ 282.98444 133.8
[M+HCOO]- 344.98538 164.1
[M+CH3COO]- 359.00103 154.7
[M+Na-2H]- 320.96185 140.2
[M]+ 299.98663 142.5
[M]- 299.98773 142.5
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