CID 18925060

5-ethynyl-2-methylaniline

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

68
Patents

131.0735 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 132.08078 127.6
[M+Na]+ 154.06272 140.5
[M+NH4]+ 149.10732 133.4
[M+K]+ 170.03666 130.8
[M-H]- 130.06622 122.8
[M+Na-2H]- 152.04817 132.1
[M]+ 131.07295 127.3
[M]- 131.07405 127.3
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