CID 130613985

2792201-49-9

Structural Information

Molecular Formula
C6H8BrN3O2
SMILES
COC(=O)CN1C(=C(C=N1)Br)N
InChI
InChI=1S/C6H8BrN3O2/c1-12-5(11)3-10-6(8)4(7)2-9-10/h2H,3,8H2,1H3
InChIKey
RLKSKALJSHIOBH-UHFFFAOYSA-N
Compound name
methyl 2-(5-amino-4-bromopyrazol-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.98 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.98728 139.4
[M+Na]+ 255.96922 152.0
[M-H]- 231.97272 143.4
[M+NH4]+ 251.01382 159.8
[M+K]+ 271.94316 141.8
[M+H-H2O]+ 215.97726 138.0
[M+HCOO]- 277.97820 160.7
[M+CH3COO]- 291.99385 187.8
[M+Na-2H]- 253.95467 144.7
[M]+ 232.97945 158.7
[M]- 232.98055 158.7
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.