CID 435373

Chembl21031

Structural Information

Molecular Formula
C18H21N5S
SMILES
CC1(N=C(N=C(N1C2=CC=CC(=C2)CSC3=CC=CC=C3)N)N)C
InChI
InChI=1S/C18H21N5S/c1-18(2)22-16(19)21-17(20)23(18)14-8-6-7-13(11-14)12-24-15-9-4-3-5-10-15/h3-11H,12H2,1-2H3,(H4,19,20,21,22)
InChIKey
HDYMWGSIFNKZLQ-UHFFFAOYSA-N
Compound name
6,6-dimethyl-1-[3-(phenylsulfanylmethyl)phenyl]-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

5
Patents

339.15176 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.15904 179.4
[M+Na]+ 362.14098 188.3
[M-H]- 338.14448 184.6
[M+NH4]+ 357.18558 190.6
[M+K]+ 378.11492 180.5
[M+H-H2O]+ 322.14902 169.3
[M+HCOO]- 384.14996 194.3
[M+CH3COO]- 398.16561 188.8
[M+Na-2H]- 360.12643 182.2
[M]+ 339.15121 178.3
[M]- 339.15231 178.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe