CID 167741953

4-chloro-2-ethynyl-6-methylaniline

Structural Information

Molecular Formula
C9H8ClN
SMILES
CC1=CC(=CC(=C1N)C#C)Cl
InChI
InChI=1S/C9H8ClN/c1-3-7-5-8(10)4-6(2)9(7)11/h1,4-5H,11H2,2H3
InChIKey
JUKPMYPDEUEUIV-UHFFFAOYSA-N
Compound name
4-chloro-2-ethynyl-6-methylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

165.03453 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.041806 134.4
[M+Na]+ 188.023748 147.2
[M-H]- 164.027254 137.0
[M+NH4]+ 183.068353 153.9
[M+K]+ 203.997688 141.2
[M+H-H2O]+ 148.031790 124.5
[M+HCOO]- 210.032731 149.5
[M+CH3COO]- 224.048381 189.2
[M+Na-2H]- 186.009196 138.4
[M]+ 165.03398142 129.6
[M]- 165.03507858 129.6
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.