CID 4404416

618099-06-2

Structural Information

Molecular Formula
C18H13BrN2O3
SMILES
C1COC2=C(O1)C=CC(=C2)C3=NN(C=C3C=O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C18H13BrN2O3/c19-14-2-4-15(5-3-14)21-10-13(11-22)18(20-21)12-1-6-16-17(9-12)24-8-7-23-16/h1-6,9-11H,7-8H2
InChIKey
WTXDTMFIWLXPQS-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.01096 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.01824 183.1
[M+Na]+ 407.00018 194.7
[M-H]- 383.00368 194.8
[M+NH4]+ 402.04478 196.0
[M+K]+ 422.97412 185.2
[M+H-H2O]+ 367.00822 180.9
[M+HCOO]- 429.00916 199.1
[M+CH3COO]- 443.02481 195.8
[M+Na-2H]- 404.98563 187.8
[M]+ 384.01041 203.4
[M]- 384.01151 203.4
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.