CID 9569818

Brn 6517987

Structural Information

Molecular Formula
C13H11N5S
SMILES
C1=CC=C2C(=C1)C3=C(N2)C=NC(=C3)/C=N/NC(=S)N
InChI
InChI=1S/C13H11N5S/c14-13(19)18-16-6-8-5-10-9-3-1-2-4-11(9)17-12(10)7-15-8/h1-7,17H,(H3,14,18,19)/b16-6+
InChIKey
GLNAHPFAFSQGKU-OMCISZLKSA-N
Compound name
[(E)-9H-pyrido[3,4-b]indol-3-ylmethylideneamino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

269.07352 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.08080 154.4
[M+Na]+ 292.06274 164.3
[M-H]- 268.06624 157.6
[M+NH4]+ 287.10734 172.0
[M+K]+ 308.03668 157.8
[M+H-H2O]+ 252.07078 147.3
[M+HCOO]- 314.07172 173.9
[M+CH3COO]- 328.08737 166.3
[M+Na-2H]- 290.04819 161.4
[M]+ 269.07297 155.0
[M]- 269.07407 155.0
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.