CID 3827787

618383-03-2

Structural Information

Molecular Formula
C18H13BrN2O4
SMILES
C1COC2=C(O1)C=CC(=C2)C3=NN(C(=C3)C(=O)O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C18H13BrN2O4/c19-12-2-4-13(5-3-12)21-15(18(22)23)10-14(20-21)11-1-6-16-17(9-11)25-8-7-24-16/h1-6,9-10H,7-8H2,(H,22,23)
InChIKey
VKGMLMORRGKMQF-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.00586 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.01314 185.9
[M+Na]+ 422.99508 196.3
[M-H]- 398.99858 196.4
[M+NH4]+ 418.03968 197.2
[M+K]+ 438.96902 187.1
[M+H-H2O]+ 383.00312 183.8
[M+HCOO]- 445.00406 199.6
[M+CH3COO]- 459.01971 197.6
[M+Na-2H]- 420.98053 189.3
[M]+ 400.00531 205.2
[M]- 400.00641 205.2
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.