CID 6475386

5-[(e)-4-(4-chlorophenyl)sulfanyl-4-(2-thienyl)but-2-enyl]-6-methyl-1,2,4-triazin-3-amine

Structural Information

Molecular Formula
C18H17ClN4S2
SMILES
CC1=C(N=C(N=N1)N)C/C=C/C(C2=CC=CS2)SC3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H17ClN4S2/c1-12-15(21-18(20)23-22-12)4-2-5-17(16-6-3-11-24-16)25-14-9-7-13(19)8-10-14/h2-3,5-11,17H,4H2,1H3,(H2,20,21,23)/b5-2+
InChIKey
AGWCEVFGUSWNAX-GORDUTHDSA-N
Compound name
5-[(E)-4-(4-chlorophenyl)sulfanyl-4-thiophen-2-ylbut-2-enyl]-6-methyl-1,2,4-triazin-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.05832 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.06560 185.1
[M+Na]+ 411.04754 195.1
[M-H]- 387.05104 190.9
[M+NH4]+ 406.09214 196.1
[M+K]+ 427.02148 185.5
[M+H-H2O]+ 371.05558 177.0
[M+HCOO]- 433.05652 191.4
[M+CH3COO]- 447.07217 194.4
[M+Na-2H]- 409.03299 182.5
[M]+ 388.05777 188.8
[M]- 388.05887 188.8
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.