CID 640759

2-ethynyl-4-methylaniline

Structural Information

Molecular Formula
C9H9N
SMILES
CC1=CC(=C(C=C1)N)C#C
InChI
InChI=1S/C9H9N/c1-3-8-6-7(2)4-5-9(8)10/h1,4-6H,10H2,2H3
InChIKey
VCOACWPANOYCBP-UHFFFAOYSA-N
Compound name
2-ethynyl-4-methylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

131.0735 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.08078 128.8
[M+Na]+ 154.06272 139.9
[M-H]- 130.06622 131.2
[M+NH4]+ 149.10732 148.4
[M+K]+ 170.03666 135.8
[M+H-H2O]+ 114.07076 117.9
[M+HCOO]- 176.07170 147.9
[M+CH3COO]- 190.08735 184.7
[M+Na-2H]- 152.04817 133.9
[M]+ 131.07295 121.9
[M]- 131.07405 121.9
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

patents stripe