CID 165690080

2731008-44-7

Structural Information

Molecular Formula
C6H6BrN3O2
SMILES
C1CC1(C(=O)O)N2N=CC(=N2)Br
InChI
InChI=1S/C6H6BrN3O2/c7-4-3-8-10(9-4)6(1-2-6)5(11)12/h3H,1-2H2,(H,11,12)
InChIKey
RCMCEZDBSIAKRD-UHFFFAOYSA-N
Compound name
1-(4-bromotriazol-2-yl)cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.96434 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.971616 144.4
[M+Na]+ 253.953558 159.3
[M-H]- 229.957064 150.2
[M+NH4]+ 248.998163 160.6
[M+K]+ 269.927498 148.1
[M+H-H2O]+ 213.961600 144.1
[M+HCOO]- 275.962541 163.1
[M+CH3COO]- 289.978191 185.1
[M+Na-2H]- 251.939006 151.4
[M]+ 230.96379142 164.8
[M]- 230.96488858 164.8
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.