CID 5290645

309272-95-5

Structural Information

Molecular Formula
C16H11ClN4S
SMILES
C1=CC=C2C(=C1)C3=C(N2)N=C(N=N3)SCC4=CC=C(C=C4)Cl
InChI
InChI=1S/C16H11ClN4S/c17-11-7-5-10(6-8-11)9-22-16-19-15-14(20-21-16)12-3-1-2-4-13(12)18-15/h1-8H,9H2,(H,18,19,21)
InChIKey
XMZKPFHSMJBQKF-UHFFFAOYSA-N
Compound name
3-[(4-chlorophenyl)methylsulfanyl]-5H-[1,2,4]triazino[5,6-b]indole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

326.0393 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.04658 169.9
[M+Na]+ 349.02852 183.4
[M-H]- 325.03202 172.8
[M+NH4]+ 344.07312 183.7
[M+K]+ 365.00246 174.2
[M+H-H2O]+ 309.03656 161.4
[M+HCOO]- 371.03750 179.2
[M+CH3COO]- 385.05315 180.9
[M+Na-2H]- 347.01397 175.0
[M]+ 326.03875 175.3
[M]- 326.03985 175.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.