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 164.6
[M+Na]+ 288.11410 172.9
[M-H]- 264.11760 169.6
[M+NH4]+ 283.15870 180.5
[M+K]+ 304.08804 171.3
[M+H-H2O]+ 248.12214 151.1
[M+HCOO]- 310.12308 180.4
[M+CH3COO]- 324.13873 217.4
[M+Na-2H]- 286.09955 164.3
[M]+ 265.12433 164.0
[M]- 265.12543 164.0
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.