CID 3272488

618099-02-8

Structural Information

Molecular Formula
C17H13BrN2OS
SMILES
CSC1=CC=C(C=C1)C2=NN(C=C2C=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C17H13BrN2OS/c1-22-16-8-2-12(3-9-16)17-13(11-21)10-20(19-17)15-6-4-14(18)5-7-15/h2-11H,1H3
InChIKey
KNLLOJGNLKHLAV-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-(4-methylsulfanylphenyl)pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.9932 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.00048 169.4
[M+Na]+ 394.98242 183.7
[M-H]- 370.98592 180.4
[M+NH4]+ 390.02702 186.1
[M+K]+ 410.95636 170.1
[M+H-H2O]+ 354.99046 168.4
[M+HCOO]- 416.99140 186.2
[M+CH3COO]- 431.00705 183.7
[M+Na-2H]- 392.96787 171.8
[M]+ 371.99265 192.2
[M]- 371.99375 192.2
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.