CID 3057389

74037-90-4

Structural Information

Molecular Formula
C17H29N3S
SMILES
CCSC1=CC=CC=C1N(C)CCCN2CCN(CC2)C
InChI
InChI=1S/C17H29N3S/c1-4-21-17-9-6-5-8-16(17)19(3)10-7-11-20-14-12-18(2)13-15-20/h5-6,8-9H,4,7,10-15H2,1-3H3
InChIKey
DGRWVQYFNIDHJD-UHFFFAOYSA-N
Compound name
2-ethylsulfanyl-N-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.20822 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.21550 174.6
[M+Na]+ 330.19744 178.4
[M-H]- 306.20094 178.4
[M+NH4]+ 325.24204 187.7
[M+K]+ 346.17138 174.4
[M+H-H2O]+ 290.20548 164.9
[M+HCOO]- 352.20642 187.5
[M+CH3COO]- 366.22207 211.5
[M+Na-2H]- 328.18289 173.7
[M]+ 307.20767 175.0
[M]- 307.20877 175.0
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.