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]+ 323.002576 162.2
[M+Na]+ 344.984518 174.2
[M-H]- 320.988024 168.2
[M+NH4]+ 340.029123 178.8
[M+K]+ 360.958458 162.3
[M+H-H2O]+ 304.992560 160.6
[M+HCOO]- 366.993501 181.2
[M+CH3COO]- 381.009151 199.8
[M+Na-2H]- 342.969966 165.7
[M]+ 321.99475142 182.8
[M]- 321.99584858 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.