CID 49784944

Ch5015765

Structural Information

Molecular Formula
C16H13ClN4OS
SMILES
CSC1=NC(=NC(=N1)N)C2=C(C=C3COCC4=C3C2=CC=C4)Cl
InChI
InChI=1S/C16H13ClN4OS/c1-23-16-20-14(19-15(18)21-16)13-10-4-2-3-8-6-22-7-9(12(8)10)5-11(13)17/h2-5H,6-7H2,1H3,(H2,18,19,20,21)
InChIKey
FPTCGMGLTQPTGE-UHFFFAOYSA-N
Compound name
4-(7-chloro-3-oxatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-8-yl)-6-methylsulfanyl-1,3,5-triazin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

344.04987 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.05715 176.8
[M+Na]+ 367.03909 188.1
[M-H]- 343.04259 180.9
[M+NH4]+ 362.08369 188.5
[M+K]+ 383.01303 181.6
[M+H-H2O]+ 327.04713 167.9
[M+HCOO]- 389.04807 183.5
[M+CH3COO]- 403.06372 186.8
[M+Na-2H]- 365.02454 182.0
[M]+ 344.04932 181.3
[M]- 344.05042 181.3
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

patents stripe