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-5-cyclopropyl-2-methylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

243.98474 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.99202 147.8
[M+Na]+ 266.97396 162.8
[M-H]- 242.97746 154.9
[M+NH4]+ 262.01856 163.5
[M+K]+ 282.94790 150.3
[M+H-H2O]+ 226.98200 147.0
[M+HCOO]- 288.98294 167.1
[M+CH3COO]- 302.99859 190.4
[M+Na-2H]- 264.95941 151.6
[M]+ 243.98419 168.5
[M]- 243.98529 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