CID 116402

64047-98-9

Structural Information

Molecular Formula
C13H19N3OS
SMILES
CN(C)CC1=CC(=CC(=C1O)CN(C)C)SC#N
InChI
InChI=1S/C13H19N3OS/c1-15(2)7-10-5-12(18-9-14)6-11(13(10)17)8-16(3)4/h5-6,17H,7-8H2,1-4H3
InChIKey
SMTJFXICXSEEBG-UHFFFAOYSA-N
Compound name
[3,5-bis[(dimethylamino)methyl]-4-hydroxyphenyl] thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.12488 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.13216 157.3
[M+Na]+ 288.11410 166.9
[M+NH4]+ 283.15870 161.7
[M+K]+ 304.08804 157.0
[M-H]- 264.11760 153.2
[M+Na-2H]- 286.09955 160.0
[M]+ 265.12433 157.0
[M]- 265.12543 157.0
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.