CID 838349

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

Structural Information

Molecular Formula
C10H8BrN3O2
SMILES
CC1=C(N=NN1C2=CC=C(C=C2)Br)C(=O)O
InChI
InChI=1S/C10H8BrN3O2/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
FPTYOFQUENAVEO-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-5-methyltriazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

280.97998 Da
Monoisotopic Mass

2.3
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

literature stripe

Patent stripe

patents stripe