CID 827407

131028-60-9

Structural Information

Molecular Formula
C16H23N3OS
SMILES
CC1=C(N=CN1)CSCC2=CC=C(C=C2)OCCN(C)C
InChI
InChI=1S/C16H23N3OS/c1-13-16(18-12-17-13)11-21-10-14-4-6-15(7-5-14)20-9-8-19(2)3/h4-7,12H,8-11H2,1-3H3,(H,17,18)
InChIKey
DEVGWTSHWLDKEA-UHFFFAOYSA-N
Compound name
N,N-dimethyl-2-[4-[(5-methyl-1H-imidazol-4-yl)methylsulfanylmethyl]phenoxy]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.1562 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.16348 172.1
[M+Na]+ 328.14542 179.0
[M-H]- 304.14892 176.3
[M+NH4]+ 323.19002 186.8
[M+K]+ 344.11936 174.6
[M+H-H2O]+ 288.15346 163.3
[M+HCOO]- 350.15440 189.2
[M+CH3COO]- 364.17005 206.8
[M+Na-2H]- 326.13087 171.6
[M]+ 305.15565 176.9
[M]- 305.15675 176.9
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.