CID 18526038

Methyl 4-bromo-5-methyl-1h-pyrazole-3-carboxylate

Structural Information

Molecular Formula
C6H7BrN2O2
SMILES
CC1=C(C(=NN1)C(=O)OC)Br
InChI
InChI=1S/C6H7BrN2O2/c1-3-4(7)5(9-8-3)6(10)11-2/h1-2H3,(H,8,9)
InChIKey
QOTBTHHHTJJTRR-UHFFFAOYSA-N
Compound name
methyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

217.96909 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.97637 136.2
[M+Na]+ 240.95831 149.4
[M-H]- 216.96181 139.5
[M+NH4]+ 236.00291 157.3
[M+K]+ 256.93225 139.1
[M+H-H2O]+ 200.96635 135.9
[M+HCOO]- 262.96729 155.8
[M+CH3COO]- 276.98294 181.4
[M+Na-2H]- 238.94376 141.7
[M]+ 217.96854 155.6
[M]- 217.96964 155.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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