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]+ 256.93788 138.3
[M+Na]+ 278.91982 154.6
[M-H]- 254.92332 146.1
[M+NH4]+ 273.96442 160.8
[M+K]+ 294.89376 142.6
[M+H-H2O]+ 238.92786 139.1
[M+HCOO]- 300.92880 157.5
[M+CH3COO]- 314.94445 155.0
[M+Na-2H]- 276.90527 142.2
[M]+ 255.93005 160.3
[M]- 255.93115 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.