CID 24693633

294877-39-7

Structural Information

Molecular Formula
C12H11BrN2O
SMILES
CC1=C(C(=NN1C2=CC=C(C=C2)Br)C)C=O
InChI
InChI=1S/C12H11BrN2O/c1-8-12(7-16)9(2)15(14-8)11-5-3-10(13)4-6-11/h3-7H,1-2H3
InChIKey
NXNTWHLCEXLMEX-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

278.0055 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.01278 152.2
[M+Na]+ 300.99472 166.6
[M-H]- 276.99822 160.1
[M+NH4]+ 296.03932 172.0
[M+K]+ 316.96866 154.7
[M+H-H2O]+ 261.00276 151.2
[M+HCOO]- 323.00370 173.6
[M+CH3COO]- 337.01935 196.6
[M+Na-2H]- 298.98017 157.1
[M]+ 278.00495 173.3
[M]- 278.00605 173.3
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

patents stripe