CID 16228698

1-(4-iodophenyl)-5-methyl-1h-1,2,3-triazole-4-carboxylic acid

Structural Information

Molecular Formula
C10H8IN3O2
SMILES
CC1=C(N=NN1C2=CC=C(C=C2)I)C(=O)O
InChI
InChI=1S/C10H8IN3O2/c1-6-9(10(15)16)12-13-14(6)8-4-2-7(11)3-5-8/h2-5H,1H3,(H,15,16)
InChIKey
CHOVDBQJVBKCBR-UHFFFAOYSA-N
Compound name
1-(4-iodophenyl)-5-methyltriazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.96613 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.97341 150.6
[M+Na]+ 351.95535 153.7
[M-H]- 327.95885 146.1
[M+NH4]+ 346.99995 161.5
[M+K]+ 367.92929 156.2
[M+H-H2O]+ 311.96339 139.0
[M+HCOO]- 373.96433 166.1
[M+CH3COO]- 387.97998 194.2
[M+Na-2H]- 349.94080 142.6
[M]+ 328.96558 149.0
[M]- 328.96668 149.0
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

No patent data available for this compound.