CID 106463369

2-(4-bromo-1-methyl-1h-1,2,3-triazol-5-yl)-2-methylpropanoic acid

Structural Information

Molecular Formula
C7H10BrN3O2
SMILES
CC(C)(C1=C(N=NN1C)Br)C(=O)O
InChI
InChI=1S/C7H10BrN3O2/c1-7(2,6(12)13)4-5(8)9-10-11(4)3/h1-3H3,(H,12,13)
InChIKey
CQRZTYOKEPJBDU-UHFFFAOYSA-N
Compound name
2-(5-bromo-3-methyltriazol-4-yl)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.99564 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.00292 144.6
[M+Na]+ 269.98486 157.7
[M-H]- 245.98836 146.8
[M+NH4]+ 265.02946 163.4
[M+K]+ 285.95880 147.5
[M+H-H2O]+ 229.99290 144.2
[M+HCOO]- 291.99384 161.2
[M+CH3COO]- 306.00949 187.8
[M+Na-2H]- 267.97031 150.4
[M]+ 246.99509 164.4
[M]- 246.99619 164.4
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.