CID 3057391

74037-94-8

Structural Information

Molecular Formula
C16H27N3S
SMILES
CC1CN(CC(N1CCCN)C)C2=CC=CC=C2SC
InChI
InChI=1S/C16H27N3S/c1-13-11-18(12-14(2)19(13)10-6-9-17)15-7-4-5-8-16(15)20-3/h4-5,7-8,13-14H,6,9-12,17H2,1-3H3
InChIKey
XUZDNHQOYLQFKR-UHFFFAOYSA-N
Compound name
3-[2,6-dimethyl-4-(2-methylsulfanylphenyl)piperazin-1-yl]propan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

293.19257 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 294.19985 171.2
[M+Na]+ 316.18179 177.1
[M-H]- 292.18529 174.0
[M+NH4]+ 311.22639 184.6
[M+K]+ 332.15573 171.6
[M+H-H2O]+ 276.18983 162.5
[M+HCOO]- 338.19077 183.2
[M+CH3COO]- 352.20642 206.9
[M+Na-2H]- 314.16724 169.0
[M]+ 293.19202 169.9
[M]- 293.19312 169.9
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.