CID 86208001

1798731-85-7

Structural Information

Molecular Formula
C6H8BrN3O2
SMILES
CCC(C(=O)O)N1C=NC(=N1)Br
InChI
InChI=1S/C6H8BrN3O2/c1-2-4(5(11)12)10-3-8-6(7)9-10/h3-4H,2H2,1H3,(H,11,12)
InChIKey
XSJSENUYLIFHEL-UHFFFAOYSA-N
Compound name
2-(3-bromo-1,2,4-triazol-1-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.98 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.98728 139.4
[M+Na]+ 255.96922 151.3
[M-H]- 231.97272 141.1
[M+NH4]+ 251.01382 158.1
[M+K]+ 271.94316 141.5
[M+H-H2O]+ 215.97726 138.2
[M+HCOO]- 277.97820 156.8
[M+CH3COO]- 291.99385 184.4
[M+Na-2H]- 253.95467 144.5
[M]+ 232.97945 158.4
[M]- 232.98055 158.4
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.