CID 13309853

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

Structural Information

Molecular Formula
C10H8BrN3O2
SMILES
CC1=NN(N=C1C(=O)O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C10H8BrN3O2/c1-6-9(10(15)16)13-14(12-6)8-4-2-7(11)3-5-8/h2-5H,1H3,(H,15,16)
InChIKey
SLSWMLAUWSGIOG-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-5-methyltriazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

280.97998 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.98726 150.2
[M+Na]+ 303.96920 163.5
[M-H]- 279.97270 155.5
[M+NH4]+ 299.01380 167.4
[M+K]+ 319.94314 152.1
[M+H-H2O]+ 263.97724 148.8
[M+HCOO]- 325.97818 168.7
[M+CH3COO]- 339.99383 192.9
[M+Na-2H]- 301.95465 155.3
[M]+ 280.97943 169.7
[M]- 280.98053 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

patents stripe