CID 6475382

Nsc698028

Structural Information

Molecular Formula
C16H15ClN4S2
SMILES
CC\1=NNC(=N/C1=C/C(C2=CC=CS2)SC3=CC=C(C=C3)Cl)N
InChI
InChI=1S/C16H15ClN4S2/c1-10-13(19-16(18)21-20-10)9-15(14-3-2-8-22-14)23-12-6-4-11(17)5-7-12/h2-9,15H,1H3,(H3,18,19,21)/b13-9+
InChIKey
RUHVYEWVBWKGEC-UKTHLTGXSA-N
Compound name
(5E)-5-[2-(4-chlorophenyl)sulfanyl-2-thiophen-2-ylethylidene]-6-methyl-2H-1,2,4-triazin-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.04266 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.04994 177.0
[M+Na]+ 385.03188 186.5
[M-H]- 361.03538 181.4
[M+NH4]+ 380.07648 188.3
[M+K]+ 401.00582 176.7
[M+H-H2O]+ 345.03992 169.7
[M+HCOO]- 407.04086 181.2
[M+CH3COO]- 421.05651 186.0
[M+Na-2H]- 383.01733 174.3
[M]+ 362.04211 177.1
[M]- 362.04321 177.1
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.