CID 206057

42780-23-4

Structural Information

Molecular Formula
C14H14BrNO2
SMILES
CC1=CC(=C(N1C2=CC=C(C=C2)Br)C)CC(=O)O
InChI
InChI=1S/C14H14BrNO2/c1-9-7-11(8-14(17)18)10(2)16(9)13-5-3-12(15)4-6-13/h3-7H,8H2,1-2H3,(H,17,18)
InChIKey
RKZFEYDWVDEQTM-UHFFFAOYSA-N
Compound name
2-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.02078 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.02806 162.6
[M+Na]+ 330.01000 175.0
[M-H]- 306.01350 170.1
[M+NH4]+ 325.05460 181.6
[M+K]+ 345.98394 163.0
[M+H-H2O]+ 290.01804 161.9
[M+HCOO]- 352.01898 182.1
[M+CH3COO]- 366.03463 200.0
[M+Na-2H]- 327.99545 164.7
[M]+ 307.02023 182.7
[M]- 307.02133 182.7
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.