CID 47002663

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

Structural Information

Molecular Formula
C10H5BrF3N3O2
SMILES
C1=CC(=CC=C1N2C(=C(N=N2)C(=O)O)C(F)(F)F)Br
InChI
InChI=1S/C10H5BrF3N3O2/c11-5-1-3-6(4-2-5)17-8(10(12,13)14)7(9(18)19)15-16-17/h1-4H,(H,18,19)
InChIKey
WJYFVXDTZMKXGZ-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-5-(trifluoromethyl)triazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

334.95172 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.95900 162.7
[M+Na]+ 357.94094 176.3
[M-H]- 333.94444 164.4
[M+NH4]+ 352.98554 177.6
[M+K]+ 373.91488 164.0
[M+H-H2O]+ 317.94898 159.1
[M+HCOO]- 379.94992 176.6
[M+CH3COO]- 393.96557 200.2
[M+Na-2H]- 355.92639 166.5
[M]+ 334.95117 178.3
[M]- 334.95227 178.3
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