CID 383513

Nsc671903

Structural Information

Molecular Formula
C19H19NS
SMILES
C#CCC(C#C)N(CCC1=CSC=C1)CC2=CC=CC=C2
InChI
InChI=1S/C19H19NS/c1-3-8-19(4-2)20(13-11-18-12-14-21-16-18)15-17-9-6-5-7-10-17/h1-2,5-7,9-10,12,14,16,19H,8,11,13,15H2
InChIKey
RBCUFXTTXUVILB-UHFFFAOYSA-N
Compound name
N-benzyl-N-(2-thiophen-3-ylethyl)hexa-1,5-diyn-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.1238 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.13108 187.5
[M+Na]+ 316.11302 197.2
[M-H]- 292.11652 191.8
[M+NH4]+ 311.15762 199.1
[M+K]+ 332.08696 189.5
[M+H-H2O]+ 276.12106 171.7
[M+HCOO]- 338.12200 193.7
[M+CH3COO]- 352.13765 224.3
[M+Na-2H]- 314.09847 183.4
[M]+ 293.12325 180.6
[M]- 293.12435 180.6
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.