CID 19773809

3-ethynyl-n-methylaniline

Structural Information

Molecular Formula
C9H9N
SMILES
CNC1=CC=CC(=C1)C#C
InChI
InChI=1S/C9H9N/c1-3-8-5-4-6-9(7-8)10-2/h1,4-7,10H,2H3
InChIKey
BWBDNTYSWVIGAB-UHFFFAOYSA-N
Compound name
3-ethynyl-N-methylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

131.0735 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.08078 128.4
[M+Na]+ 154.06272 138.6
[M-H]- 130.06622 130.8
[M+NH4]+ 149.10732 147.9
[M+K]+ 170.03666 134.7
[M+H-H2O]+ 114.07076 117.0
[M+HCOO]- 176.07170 148.0
[M+CH3COO]- 190.08735 184.3
[M+Na-2H]- 152.04817 135.0
[M]+ 131.07295 122.0
[M]- 131.07405 122.0
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