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 144.5
[M+Na]+ 196.10967 153.0
[M-H]- 172.11317 146.4
[M+NH4]+ 191.15427 162.3
[M+K]+ 212.08361 148.8
[M+H-H2O]+ 156.11771 132.8
[M+HCOO]- 218.11865 161.8
[M+CH3COO]- 232.13430 191.8
[M+Na-2H]- 194.09512 150.4
[M]+ 173.11990 138.2
[M]- 173.12100 138.2
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.