CID 6475383

3-[(2z)-2-(3-amino-6-methyl-4h-1,2,4-triazin-5-ylidene)-1-(4-chlorophenyl)sulfanyl-ethyl]naphthalen-2-ol

Structural Information

Molecular Formula
C22H19ClN4OS
SMILES
CC\1=NNC(=N/C1=C\C(C2=CC3=CC=CC=C3C=C2O)SC4=CC=C(C=C4)Cl)N
InChI
InChI=1S/C22H19ClN4OS/c1-13-19(25-22(24)27-26-13)12-21(29-17-8-6-16(23)7-9-17)18-10-14-4-2-3-5-15(14)11-20(18)28/h2-12,21,28H,1H3,(H3,24,25,27)/b19-12-
InChIKey
ZKMKBKNODWCUOP-UNOMPAQXSA-N
Compound name
3-[(2Z)-2-(3-amino-6-methyl-2H-1,2,4-triazin-5-ylidene)-1-(4-chlorophenyl)sulfanylethyl]naphthalen-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

422.0968 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.10408 196.3
[M+Na]+ 445.08602 204.7
[M-H]- 421.08952 199.7
[M+NH4]+ 440.13062 202.9
[M+K]+ 461.05996 194.1
[M+H-H2O]+ 405.09406 186.8
[M+HCOO]- 467.09500 201.0
[M+CH3COO]- 481.11065 203.2
[M+Na-2H]- 443.07147 197.0
[M]+ 422.09625 195.8
[M]- 422.09735 195.8
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.