CID 165945581

3-bromo-1-(cyclopropylmethyl)-1h-pyrazole-5-carboxylic acid

Structural Information

Molecular Formula
C8H9BrN2O2
SMILES
C1CC1CN2C(=CC(=N2)Br)C(=O)O
InChI
InChI=1S/C8H9BrN2O2/c9-7-3-6(8(12)13)11(10-7)4-5-1-2-5/h3,5H,1-2,4H2,(H,12,13)
InChIKey
SJSLZQTXKYTWDK-UHFFFAOYSA-N
Compound name
3-bromo-1-(cyclopropylmethyl)pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

243.98474 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.992016 148.3
[M+Na]+ 266.973958 162.4
[M-H]- 242.977464 155.0
[M+NH4]+ 262.018563 163.6
[M+K]+ 282.947898 150.1
[M+H-H2O]+ 226.982000 147.2
[M+HCOO]- 288.982941 167.6
[M+CH3COO]- 302.998591 189.3
[M+Na-2H]- 264.959406 152.7
[M]+ 243.98419142 168.6
[M]- 243.98528858 168.6
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.