CID 58542573

1227002-46-1

Structural Information

Molecular Formula
C8H9BrN2O2
SMILES
CN1C(=C(C(=N1)C2CC2)Br)C(=O)O
InChI
InChI=1S/C8H9BrN2O2/c1-11-7(8(12)13)5(9)6(10-11)4-2-3-4/h4H,2-3H2,1H3,(H,12,13)
InChIKey
ORZFGJPKBSGNMV-UHFFFAOYSA-N
Compound name
4-bromo-3-cyclopropyl-1-methylpyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

243.98474 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.992016 147.8
[M+Na]+ 266.973958 162.8
[M-H]- 242.977464 154.9
[M+NH4]+ 262.018563 163.5
[M+K]+ 282.947898 150.3
[M+H-H2O]+ 226.982000 147.0
[M+HCOO]- 288.982941 167.1
[M+CH3COO]- 302.998591 190.4
[M+Na-2H]- 264.959406 151.6
[M]+ 243.98419142 168.5
[M]- 243.98528858 168.5
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

patents stripe