CID 5839493

851169-50-1

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)/b13-8+
InChIKey
QDQMGHVOSSWKGS-MDWZMJQESA-N
Compound name
(E)-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 172.9
[M+Na]+ 367.00527 186.2
[M-H]- 343.00877 177.5
[M+NH4]+ 362.04987 188.0
[M+K]+ 382.97921 172.5
[M+H-H2O]+ 327.01331 164.5
[M+HCOO]- 389.01425 189.7
[M+CH3COO]- 403.02990 215.4
[M+Na-2H]- 364.99072 172.5
[M]+ 344.01550 185.0
[M]- 344.01660 185.0
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

No patent data available for this compound.