CID 16073805

Chembl21077

Structural Information

Molecular Formula
C18H20ClN5S
SMILES
CC1(N=C(N=C(N1C2=CC(=CC=C2)SCC3=CC=C(C=C3)Cl)N)N)C
InChI
InChI=1S/C18H20ClN5S/c1-18(2)23-16(20)22-17(21)24(18)14-4-3-5-15(10-14)25-11-12-6-8-13(19)9-7-12/h3-10H,11H2,1-2H3,(H4,20,21,22,23)
InChIKey
GSCGWLDPDDBRPJ-UHFFFAOYSA-N
Compound name
1-[3-[(4-chlorophenyl)methylsulfanyl]phenyl]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

373.1128 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.12008 185.2
[M+Na]+ 396.10202 195.3
[M-H]- 372.10552 190.5
[M+NH4]+ 391.14662 196.1
[M+K]+ 412.07596 186.5
[M+H-H2O]+ 356.11006 175.8
[M+HCOO]- 418.11100 195.4
[M+CH3COO]- 432.12665 194.4
[M+Na-2H]- 394.08747 186.8
[M]+ 373.11225 186.5
[M]- 373.11335 186.5
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

No patent data available for this compound.