CID 132347019

3-(aminomethyl)-4-bromo-1-methyl-1h-pyrazole-5-carboxylic acid hydrobromide

Structural Information

Molecular Formula
C6H8BrN3O2
SMILES
CN1C(=C(C(=N1)CN)Br)C(=O)O
InChI
InChI=1S/C6H8BrN3O2/c1-10-5(6(11)12)4(7)3(2-8)9-10/h2,8H2,1H3,(H,11,12)
InChIKey
GWWRGMPPFOGVEJ-UHFFFAOYSA-N
Compound name
5-(aminomethyl)-4-bromo-2-methylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.98 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.98728 140.0
[M+Na]+ 255.96922 152.8
[M-H]- 231.97272 142.9
[M+NH4]+ 251.01382 159.8
[M+K]+ 271.94316 141.7
[M+H-H2O]+ 215.97726 138.8
[M+HCOO]- 277.97820 159.7
[M+CH3COO]- 291.99385 187.2
[M+Na-2H]- 253.95467 144.0
[M]+ 232.97945 157.9
[M]- 232.98055 157.9
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.