CID 116406

64048-03-9

Structural Information

Molecular Formula
C14H19N3OS
SMILES
CC1=CC(=CC(=C1O)CN2CCN(CC2)C)SC#N
InChI
InChI=1S/C14H19N3OS/c1-11-7-13(19-10-15)8-12(14(11)18)9-17-5-3-16(2)4-6-17/h7-8,18H,3-6,9H2,1-2H3
InChIKey
CIFJNUWLLYWPCE-UHFFFAOYSA-N
Compound name
[4-hydroxy-3-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl] thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.12488 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.13216 159.8
[M+Na]+ 300.11410 171.5
[M+NH4]+ 295.15870 164.2
[M+K]+ 316.08804 160.3
[M-H]- 276.11760 155.3
[M+Na-2H]- 298.09955 162.7
[M]+ 277.12433 159.8
[M]- 277.12543 159.8
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.