CID 2369287

380449-85-4

Structural Information

Molecular Formula
C13H11BrN2O3
SMILES
C1=CC(=CC=C1C2=NN(C=C2C=O)CCC(=O)O)Br
InChI
InChI=1S/C13H11BrN2O3/c14-11-3-1-9(2-4-11)13-10(8-17)7-16(15-13)6-5-12(18)19/h1-4,7-8H,5-6H2,(H,18,19)
InChIKey
GAYHFUFXEAVPAX-UHFFFAOYSA-N
Compound name
3-[3-(4-bromophenyl)-4-formylpyrazol-1-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.9953 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.00258 162.2
[M+Na]+ 344.98452 174.2
[M-H]- 320.98802 168.2
[M+NH4]+ 340.02912 178.8
[M+K]+ 360.95846 162.3
[M+H-H2O]+ 304.99256 160.6
[M+HCOO]- 366.99350 181.2
[M+CH3COO]- 381.00915 199.8
[M+Na-2H]- 342.96997 165.7
[M]+ 321.99475 182.8
[M]- 321.99585 182.8
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.