CID 135641947

294193-86-5

Structural Information

Molecular Formula
C19H17N5S
SMILES
C1CCC2=C(C1)C3=C(N=CN=C3S2)N/N=C/C4=CNC5=CC=CC=C54
InChI
InChI=1S/C19H17N5S/c1-3-7-15-13(5-1)12(9-20-15)10-23-24-18-17-14-6-2-4-8-16(14)25-19(17)22-11-21-18/h1,3,5,7,9-11,20H,2,4,6,8H2,(H,21,22,24)/b23-10+
InChIKey
AKDKHZVFMAWBFX-AUEPDCJTSA-N
Compound name
N-[(E)-1H-indol-3-ylmethylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

347.12045 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.127726 172.6
[M+Na]+ 370.109668 183.6
[M-H]- 346.113174 179.4
[M+NH4]+ 365.154273 188.9
[M+K]+ 386.083608 175.8
[M+H-H2O]+ 330.117710 164.6
[M+HCOO]- 392.118651 190.3
[M+CH3COO]- 406.134301 183.8
[M+Na-2H]- 368.095116 178.5
[M]+ 347.11990142 175.5
[M]- 347.12099858 175.5
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

patents stripe