CID 876753

36640-41-2

Structural Information

Molecular Formula
C16H11BrN2O
SMILES
C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)Br)C=O
InChI
InChI=1S/C16H11BrN2O/c17-14-8-6-12(7-9-14)16-13(11-20)10-19(18-16)15-4-2-1-3-5-15/h1-11H
InChIKey
YPXNXBBOBLTDCL-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-1-phenylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

326.0055 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.01278 166.0
[M+Na]+ 348.99472 178.7
[M-H]- 324.99822 176.3
[M+NH4]+ 344.03932 183.0
[M+K]+ 364.96866 166.1
[M+H-H2O]+ 309.00276 164.0
[M+HCOO]- 371.00370 187.3
[M+CH3COO]- 385.01935 180.2
[M+Na-2H]- 346.98017 171.4
[M]+ 326.00495 185.6
[M]- 326.00605 185.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe