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

13
Patents

131.0735 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.080776 128.8
[M+Na]+ 154.062718 139.9
[M-H]- 130.066224 131.2
[M+NH4]+ 149.107323 148.4
[M+K]+ 170.036658 135.8
[M+H-H2O]+ 114.070760 117.9
[M+HCOO]- 176.071701 147.9
[M+CH3COO]- 190.087351 184.7
[M+Na-2H]- 152.048166 133.9
[M]+ 131.07295142 121.9
[M]- 131.07404858 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