CID 11971470

1,2,4-triazine-3(2h)-thione, 5,6-bis(4-(dimethylamino)phenyl)-2-(2-hydroxyethyl)-

Structural Information

Molecular Formula
C21H25N5OS
SMILES
CN(C)C1=CC=C(C=C1)C2=NC(=S)N(N=C2C3=CC=C(C=C3)N(C)C)CCO
InChI
InChI=1S/C21H25N5OS/c1-24(2)17-9-5-15(6-10-17)19-20(23-26(13-14-27)21(28)22-19)16-7-11-18(12-8-16)25(3)4/h5-12,27H,13-14H2,1-4H3
InChIKey
DCORELNRCPYWAB-UHFFFAOYSA-N
Compound name
5,6-bis[4-(dimethylamino)phenyl]-2-(2-hydroxyethyl)-1,2,4-triazine-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.17798 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.185256 195.9
[M+Na]+ 418.167198 203.8
[M-H]- 394.170704 203.5
[M+NH4]+ 413.211803 203.8
[M+K]+ 434.141138 197.4
[M+H-H2O]+ 378.175240 184.4
[M+HCOO]- 440.176181 211.9
[M+CH3COO]- 454.191831 231.5
[M+Na-2H]- 416.152646 196.4
[M]+ 395.17743142 200.2
[M]- 395.17852858 200.2
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.