CID 60999218

3-(5-bromothiophen-2-yl)-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C8H5BrN2OS
SMILES
C1=C(SC(=C1)Br)C2=C(C=NN2)C=O
InChI
InChI=1S/C8H5BrN2OS/c9-7-2-1-6(13-7)8-5(4-12)3-10-11-8/h1-4H,(H,10,11)
InChIKey
QMAFAPNMLNJEQL-UHFFFAOYSA-N
Compound name
5-(5-bromothiophen-2-yl)-1H-pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.9306 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.937876 138.3
[M+Na]+ 278.919818 154.6
[M-H]- 254.923324 146.1
[M+NH4]+ 273.964423 160.8
[M+K]+ 294.893758 142.6
[M+H-H2O]+ 238.927860 139.1
[M+HCOO]- 300.928801 157.5
[M+CH3COO]- 314.944451 155.0
[M+Na-2H]- 276.905266 142.2
[M]+ 255.93005142 160.3
[M]- 255.93114858 160.3
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.