CID 116402

3,5-bis((dimethylamino)methyl)-4-hydroxyphenylthiocyanate

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]+ 266.132156 164.6
[M+Na]+ 288.114098 172.9
[M-H]- 264.117604 169.6
[M+NH4]+ 283.158703 180.5
[M+K]+ 304.088038 171.3
[M+H-H2O]+ 248.122140 151.1
[M+HCOO]- 310.123081 180.4
[M+CH3COO]- 324.138731 217.4
[M+Na-2H]- 286.099546 164.3
[M]+ 265.12433142 164.0
[M]- 265.12542858 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.