CID 45079156

4-ethynyl-2-methylaniline

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
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

No literature data available for this compound.

Patent stripe

patents stripe