CID 6475384

(5e)-5-[2-(4-chlorophenyl)sulfanyl-2-(4-nitrophenyl)ethylidene]-6-methyl-4h-1,2,4-triazin-3-amine

Structural Information

Molecular Formula
C18H16ClN5O2S
SMILES
CC\1=NNC(=N/C1=C/C(C2=CC=C(C=C2)[N+](=O)[O-])SC3=CC=C(C=C3)Cl)N
InChI
InChI=1S/C18H16ClN5O2S/c1-11-16(21-18(20)23-22-11)10-17(27-15-8-4-13(19)5-9-15)12-2-6-14(7-3-12)24(25)26/h2-10,17H,1H3,(H3,20,21,23)/b16-10+
InChIKey
LMKDVVNSHRBBNH-MHWRWJLKSA-N
Compound name
(5E)-5-[2-(4-chlorophenyl)sulfanyl-2-(4-nitrophenyl)ethylidene]-6-methyl-2H-1,2,4-triazin-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

401.07132 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.07860 187.5
[M+Na]+ 424.06054 193.0
[M-H]- 400.06404 191.2
[M+NH4]+ 419.10514 193.1
[M+K]+ 440.03448 180.1
[M+H-H2O]+ 384.06858 182.1
[M+HCOO]- 446.06952 195.8
[M+CH3COO]- 460.08517 212.6
[M+Na-2H]- 422.04599 189.9
[M]+ 401.07077 184.5
[M]- 401.07187 184.5
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.