CID 71307660

Sodium 5-(4-bromophenyl)-1-methyl-1h-1,2,4-triazole-3-carboxylate

Structural Information

Molecular Formula
C10H8BrN3O2
SMILES
CN1C(=NC(=N1)C(=O)O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C10H8BrN3O2/c1-14-9(12-8(13-14)10(15)16)6-2-4-7(11)5-3-6/h2-5H,1H3,(H,15,16)
InChIKey
UHVHSEZUEZTKNE-UHFFFAOYSA-N
Compound name
5-(4-bromophenyl)-1-methyl-1,2,4-triazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.97998 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.987256 150.2
[M+Na]+ 303.969198 163.5
[M-H]- 279.972704 155.5
[M+NH4]+ 299.013803 167.4
[M+K]+ 319.943138 152.1
[M+H-H2O]+ 263.977240 148.8
[M+HCOO]- 325.978181 168.7
[M+CH3COO]- 339.993831 192.9
[M+Na-2H]- 301.954646 155.3
[M]+ 280.97943142 169.7
[M]- 280.98052858 169.7
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

No patent data available for this compound.