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]+ 231.97162 144.4
[M+Na]+ 253.95356 159.3
[M-H]- 229.95706 150.2
[M+NH4]+ 248.99816 160.6
[M+K]+ 269.92750 148.1
[M+H-H2O]+ 213.96160 144.1
[M+HCOO]- 275.96254 163.1
[M+CH3COO]- 289.97819 185.1
[M+Na-2H]- 251.93901 151.4
[M]+ 230.96379 164.8
[M]- 230.96489 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.