CID 3483188

3-[1-(4-bromophenyl)-2,5-dimethyl-1h-pyrrol-3-yl]-2-cyanoprop-2-enoic acid

Structural Information

Molecular Formula
C16H13BrN2O2
SMILES
CC1=CC(=C(N1C2=CC=C(C=C2)Br)C)C=C(C#N)C(=O)O
InChI
InChI=1S/C16H13BrN2O2/c1-10-7-12(8-13(9-18)16(20)21)11(2)19(10)15-5-3-14(17)4-6-15/h3-8H,1-2H3,(H,20,21)
InChIKey
QDQMGHVOSSWKGS-UHFFFAOYSA-N
Compound name
3-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

344.01605 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.02333 170.9
[M+Na]+ 367.00527 174.0
[M+NH4]+ 362.04987 171.1
[M+K]+ 382.97921 172.3
[M-H]- 343.00877 164.8
[M+Na-2H]- 364.99072 170.6
[M]+ 344.01550 167.7
[M]- 344.01660 167.7
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.