CID 26702

3-anilino-3-methyl-1-pentyne

Structural Information

Molecular Formula
C12H15N
SMILES
CCC(C)(C#C)NC1=CC=CC=C1
InChI
InChI=1S/C12H15N/c1-4-12(3,5-2)13-11-9-7-6-8-10-11/h1,6-10,13H,5H2,2-3H3
InChIKey
CRZWDGUMTCNDOV-UHFFFAOYSA-N
Compound name
N-(3-methylpent-1-yn-3-yl)aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

173.12045 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.12773 142.6
[M+Na]+ 196.10967 154.3
[M+NH4]+ 191.15427 147.8
[M+K]+ 212.08361 144.4
[M-H]- 172.11317 137.2
[M+Na-2H]- 194.09512 146.9
[M]+ 173.11990 142.0
[M]- 173.12100 142.0
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

No patent data available for this compound.