CID 24278051

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

Structural Information

Molecular Formula
C12H10BrN3O2
SMILES
C1CC1C2=C(N=NN2C3=CC=C(C=C3)Br)C(=O)O
InChI
InChI=1S/C12H10BrN3O2/c13-8-3-5-9(6-4-8)16-11(7-1-2-7)10(12(17)18)14-15-16/h3-7H,1-2H2,(H,17,18)
InChIKey
CTDWYZSYLNDCNW-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-5-cyclopropyltriazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.99564 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.00292 164.0
[M+Na]+ 329.98486 178.1
[M-H]- 305.98836 172.3
[M+NH4]+ 325.02946 175.6
[M+K]+ 345.95880 164.9
[M+H-H2O]+ 289.99290 162.1
[M+HCOO]- 351.99384 182.5
[M+CH3COO]- 366.00949 177.0
[M+Na-2H]- 327.97031 167.6
[M]+ 306.99509 184.1
[M]- 306.99619 184.1
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.