CID 170918736

4-bromo-2-ethynyl-6-methylaniline

Structural Information

Molecular Formula
C9H8BrN
SMILES
CC1=CC(=CC(=C1N)C#C)Br
InChI
InChI=1S/C9H8BrN/c1-3-7-5-8(10)4-6(2)9(7)11/h1,4-5H,11H2,2H3
InChIKey
SGLCWCXYDZPWTA-UHFFFAOYSA-N
Compound name
4-bromo-2-ethynyl-6-methylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.98401 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.991286 135.7
[M+Na]+ 231.973228 150.4
[M-H]- 207.976734 139.5
[M+NH4]+ 227.017833 155.7
[M+K]+ 247.947168 137.7
[M+H-H2O]+ 191.981270 129.9
[M+HCOO]- 253.982211 154.7
[M+CH3COO]- 267.997861 194.9
[M+Na-2H]- 229.958676 141.1
[M]+ 208.98346142 146.0
[M]- 208.98455858 146.0
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.