CID 695347

5-benzyl-5h-[1,2,4]triazino[5,6-b]indole-3-thiol

Structural Information

Molecular Formula
C16H12N4S
SMILES
C1=CC=C(C=C1)CN2C3=CC=CC=C3C4=NNC(=S)N=C42
InChI
InChI=1S/C16H12N4S/c21-16-17-15-14(18-19-16)12-8-4-5-9-13(12)20(15)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,19,21)
InChIKey
CMWAFGJNLNZSMR-UHFFFAOYSA-N
Compound name
5-benzyl-2H-[1,2,4]triazino[5,6-b]indole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

292.07828 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.085556 164.9
[M+Na]+ 315.067498 178.2
[M-H]- 291.071004 168.2
[M+NH4]+ 310.112103 179.3
[M+K]+ 331.041438 169.4
[M+H-H2O]+ 275.075540 156.4
[M+HCOO]- 337.076481 179.2
[M+CH3COO]- 351.092131 176.4
[M+Na-2H]- 313.052946 170.4
[M]+ 292.07773142 167.7
[M]- 292.07882858 167.7
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